element(s): ['Se'] AFLOW prototype label: A_mP32_14_8e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['14.2693', '0.64257532', '0.8805898', '85.7461', '0.61925041', '0.96745002', '0.87768016', '0.40272191', '0.21555245', '0.83485588', '0.80884083', '0.76126063', '0.64285734', '0.71667415', '0.6044067', '0.042611101', '0.77710191', '0.37264025', '0.1210321', '0.44284588', '0.83313463', '0.2231086', '0.29848122', '0.64958129', '0.39133351', '0.24137984', '0.54731617', '0.56034029'] Parameter values for parameter set 1: ['9.3807', '1.130502', '1.6467321', '125.9498', '0.81380468', '0.048377932', '0.72841777', '0.088776406', '0.19144369', '0.0089238868', '0.90016675', '0.28821875', '0.043626319', '0.43238106', '0.99215198', '0.74644946', '0.97671031', '0.22845373', '0.82885404', '0.51375308', '0.094643756', '0.64586129', '0.43873789', '0.14291176', '0.86150718', '0.71213609', '0.12842072', '0.031280311'] Parameter values for parameter set 2: ['18.4736', '0.58363827', '0.81370171', '149.9157', '0.36152929', '0.54844893', '0.065307814', '0.44840442', '0.37973276', '0.073005998', '0.30362681', '0.35691099', '0.79106846', '0.20815593', '0.033091859', '0.51373498', '0.90890178', '0.30385836', '0.43782308', '0.88600506', '0.30007562', '0.57004906', '0.96662283', '0.49385843', '0.71067711', '0.12655018', '0.29614913', '0.13364724'] Parameter values for parameter set 3: ['14.6912', '0.88423682', '0.84180326', '139.986', '0.32014179', '0.7417709', '0.32947715', '0.15580572', '0.60426485', '0.17025607', '0.090714083', '0.57966711', '0.92818242', '0.2290334', '0.44343643', '0.98427013', '0.42141115', '0.51555115', '0.062587303', '0.6240191', '0.51352237', '0.35860222', '0.64798185', '0.67746122', '0.46159291', '0.54811573', '0.66865851', '0.54569189'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.38074959 0.96745002 0.50306943] [0.59727809 0.21555245 0.76242221] [0.19115917 0.76126063 0.54830183] [0.28332585 0.6044067 0.24071475] [0.22289809 0.37264025 0.10186599] [0.55715412 0.83313463 0.33404552] [0.70151878 0.64958129 0.31018527] [0.75862016 0.54731617 0.19827987]] spacegroup = 14 cell = [[18.3003, 0, 0], [0, 9.1691, 0], [-7.9009113664576, 0, 9.7706129152362]] ========================================= Step Time Energy fmax BFGS: 0 09:39:26 -149.092785 11.825191 BFGS: 1 09:39:26 -155.584968 5.979712 BFGS: 2 09:39:27 -158.805764 4.799606 BFGS: 3 09:39:27 -161.439713 5.145092 BFGS: 4 09:39:27 -163.709833 5.288576 BFGS: 5 09:39:27 -165.704437 5.319119 BFGS: 6 09:39:27 -167.492137 5.300696 BFGS: 7 09:39:27 -169.169280 5.270519 BFGS: 8 09:39:27 -170.780974 5.236461 BFGS: 9 09:39:28 -172.325708 5.194978 BFGS: 10 09:39:28 -173.789877 5.149323 BFGS: 11 09:39:28 -175.182342 5.107432 BFGS: 12 09:39:28 -176.535428 5.146391 BFGS: 13 09:39:29 -177.878407 5.957683 BFGS: 14 09:39:29 -179.225913 6.799044 BFGS: 15 09:39:29 -180.580497 7.688647 BFGS: 16 09:39:29 -181.939279 8.636105 BFGS: 17 09:39:29 -183.299167 9.641569 BFGS: 18 09:39:30 -184.656349 10.702018 BFGS: 19 09:39:30 -186.007759 11.807183 BFGS: 20 09:39:30 -187.350820 12.943976 BFGS: 21 09:39:30 -188.683960 14.099205 BFGS: 22 09:39:30 -190.006278 15.256276 BFGS: 23 09:39:30 -191.318931 16.403549 BFGS: 24 09:39:31 -192.622903 17.530890 BFGS: 25 09:39:31 -193.921152 18.634880 BFGS: 26 09:39:31 -195.216422 19.713380 BFGS: 27 09:39:32 -196.510413 20.767275 BFGS: 28 09:39:32 -197.804299 21.798093 BFGS: 29 09:39:32 -199.098577 22.808815 BFGS: 30 09:39:33 -200.392824 23.803386 BFGS: 31 09:39:33 -201.686652 24.783303 BFGS: 32 09:39:33 -202.978501 25.750567 BFGS: 33 09:39:33 -204.267669 26.703499 BFGS: 34 09:39:33 -205.553024 27.646417 BFGS: 35 09:39:33 -206.833134 28.577115 BFGS: 36 09:39:33 -208.107657 29.494154 BFGS: 37 09:39:33 -209.376099 30.400205 BFGS: 38 09:39:34 -210.638921 31.291576 BFGS: 39 09:39:34 -211.896706 32.169251 BFGS: 40 09:39:34 -213.149840 33.025175 BFGS: 41 09:39:34 -214.399266 33.858292 BFGS: 42 09:39:34 -215.646439 34.655730 BFGS: 43 09:39:34 -216.892092 35.412558 BFGS: 44 09:39:34 -218.135087 36.121188 BFGS: 45 09:39:34 -219.375531 36.771884 BFGS: 46 09:39:34 -220.612476 37.356632 BFGS: 47 09:39:34 -221.846176 37.864706 BFGS: 48 09:39:34 -223.075648 38.290455 BFGS: 49 09:39:34 -224.300953 38.619633 BFGS: 50 09:39:34 -225.515926 38.847732 BFGS: 51 09:39:34 -226.718441 38.965953 BFGS: 52 09:39:34 -227.908911 38.986355 BFGS: 53 09:39:34 -229.089016 38.901822 BFGS: 54 09:39:34 -230.261865 38.744614 BFGS: 55 09:39:34 -231.430458 38.485345 BFGS: 56 09:39:35 -232.596566 38.652693 BFGS: 57 09:39:35 -233.761864 38.767381 BFGS: 58 09:39:35 -234.925916 38.899962 BFGS: 59 09:39:35 -236.089957 38.888518 BFGS: 60 09:39:35 -237.253698 38.878491 BFGS: 61 09:39:35 -238.417824 38.773610 BFGS: 62 09:39:35 -239.580976 38.623716 BFGS: 63 09:39:35 -240.743257 38.407812 BFGS: 64 09:39:35 -241.903630 38.131766 BFGS: 65 09:39:35 -243.063003 37.803230 BFGS: 66 09:39:35 -244.219331 37.409176 BFGS: 67 09:39:35 -245.374955 36.973132 BFGS: 68 09:39:36 -246.527969 36.464855 BFGS: 69 09:39:36 -247.681335 35.934914 BFGS: 70 09:39:36 -248.830692 35.313463 BFGS: 71 09:39:36 -249.982942 34.707839 BFGS: 72 09:39:36 -251.129299 33.978774 BFGS: 73 09:39:36 -252.282190 33.314506 BFGS: 74 09:39:36 -253.427565 32.520020 BFGS: 75 09:39:36 -254.579111 31.806055 BFGS: 76 09:39:36 -255.725699 31.006656 BFGS: 77 09:39:36 -256.876850 30.274757 BFGS: 78 09:39:36 -258.026743 29.871916 BFGS: 79 09:39:36 -259.179311 30.570429 BFGS: 80 09:39:37 -260.330618 31.353996 BFGS: 81 09:39:37 -261.482957 31.977880 BFGS: 82 09:39:37 -262.633794 32.669418 BFGS: 83 09:39:37 -263.785109 33.219605 BFGS: 84 09:39:37 -264.937704 33.846464 BFGS: 85 09:39:38 -266.093136 34.340117 BFGS: 86 09:39:38 -267.254455 34.923771 BFGS: 87 09:39:38 -268.421543 35.365006 BFGS: 88 09:39:38 -269.595472 35.916881 BFGS: 89 09:39:38 -270.780788 36.321212 BFGS: 90 09:39:38 -271.969547 36.835222 BFGS: 91 09:39:39 -273.173679 37.255292 BFGS: 92 09:39:39 -274.377760 37.718516 BFGS: 93 09:39:40 -275.594083 38.162551 BFGS: 94 09:39:40 -276.810598 38.624557 BFGS: 95 09:39:40 -278.029752 39.082071 BFGS: 96 09:39:41 -279.247202 39.554342 BFGS: 97 09:39:41 -280.463045 40.023846 BFGS: 98 09:39:41 -281.675243 40.513439 BFGS: 99 09:39:42 -282.885470 41.000685 BFGS: 100 09:39:42 -284.095648 41.484888 BFGS: 101 09:39:42 -285.308145 41.981340 BFGS: 102 09:39:43 -286.519798 42.476548 BFGS: 103 09:39:43 -287.730239 42.987633 BFGS: 104 09:39:43 -288.937307 43.499772 BFGS: 105 09:39:43 -290.141989 44.027322 BFGS: 106 09:39:43 -291.343184 44.566740 BFGS: 107 09:39:44 -292.543086 45.101656 BFGS: 108 09:39:44 -293.742287 45.664701 BFGS: 109 09:39:44 -294.941539 46.212509 BFGS: 110 09:39:44 -296.143053 46.786422 BFGS: 111 09:39:45 -297.346009 47.328059 BFGS: 112 09:39:45 -298.551611 47.921195 BFGS: 113 09:39:45 -299.758274 48.416319 BFGS: 114 09:39:45 -300.967571 49.052269 BFGS: 115 09:39:46 -302.174033 49.453345 BFGS: 116 09:39:46 -303.380958 50.093302 BFGS: 117 09:39:46 -304.582101 50.452771 BFGS: 118 09:39:46 -305.775495 50.929480 BFGS: 119 09:39:46 -306.964795 51.395057 BFGS: 120 09:39:46 -308.139404 51.621278 BFGS: 121 09:39:46 -309.313918 52.064273 BFGS: 122 09:39:47 -310.478720 52.200758 BFGS: 123 09:39:47 -311.649578 52.536147 BFGS: 124 09:39:47 -312.818926 52.672095 BFGS: 125 09:39:47 -314.001415 52.901226 BFGS: 126 09:39:48 -315.192855 53.288694 BFGS: 127 09:39:48 -316.399971 53.449728 BFGS: 128 09:39:48 -317.621591 53.650281 BFGS: 129 09:39:49 -318.859589 53.740128 BFGS: 130 09:39:49 -320.111634 53.796596 BFGS: 131 09:39:49 -321.379894 53.792234 BFGS: 132 09:39:49 -322.664833 53.714198 BFGS: 133 09:39:49 -323.967945 53.632733 BFGS: 134 09:39:50 -325.288543 53.507786 BFGS: 135 09:39:50 -326.630492 53.469726 BFGS: 136 09:39:50 -327.986286 53.418243 BFGS: 137 09:39:51 -329.362854 53.337001 BFGS: 138 09:39:51 -330.754402 53.214504 BFGS: 139 09:39:51 -332.169168 53.086303 BFGS: 140 09:39:52 -333.602644 52.893837 BFGS: 141 09:39:52 -335.055496 52.717862 BFGS: 142 09:39:52 -336.523842 52.460146 BFGS: 143 09:39:52 -338.006373 52.231479 BFGS: 144 09:39:52 -339.500706 51.903931 BFGS: 145 09:39:53 -341.002732 51.619630 BFGS: 146 09:39:53 -342.514161 51.517711 BFGS: 147 09:39:53 -344.028841 51.370468 BFGS: 148 09:39:53 -345.552710 51.215735 BFGS: 149 09:39:54 -347.078069 50.993684 BFGS: 150 09:39:54 -348.613157 50.773793 BFGS: 151 09:39:54 -350.150674 50.493562 BFGS: 152 09:39:55 -351.703042 50.208951 BFGS: 153 09:39:55 -353.264231 49.873897 BFGS: 154 09:39:55 -354.845638 49.531603 BFGS: 155 09:39:55 -356.440799 49.147474 BFGS: 156 09:39:56 -358.057438 48.754703 BFGS: 157 09:39:56 -359.689792 48.328014 BFGS: 158 09:39:56 -361.342587 47.894727 BFGS: 159 09:39:56 -363.010795 47.428418 BFGS: 160 09:39:57 -364.694364 46.964255 BFGS: 161 09:39:57 -366.390252 46.465855 BFGS: 162 09:39:57 -368.096747 45.974364 BFGS: 163 09:39:58 -369.814134 45.450033 BFGS: 164 09:39:58 -371.537639 44.935050 BFGS: 165 09:39:58 -373.272438 44.391949 BFGS: 166 09:39:59 -375.010995 43.854187 BFGS: 167 09:39:59 -376.760900 43.299447 BFGS: 168 09:39:59 -378.518708 42.739503 BFGS: 169 09:40:00 -380.290014 42.316012 BFGS: 170 09:40:00 -382.067160 42.554916 BFGS: 171 09:40:00 -383.861923 42.855646 BFGS: 172 09:40:00 -385.668754 43.161378 BFGS: 173 09:40:01 -387.499102 43.520468 BFGS: 174 09:40:01 -389.350062 43.863511 BFGS: 175 09:40:01 -391.232898 44.275954 BFGS: 176 09:40:01 -393.144687 44.605464 BFGS: 177 09:40:02 -395.103361 45.072653 BFGS: 178 09:40:02 -397.109976 45.291311 BFGS: 179 09:40:02 -399.195153 45.843787 BFGS: 180 09:40:02 -401.363067 45.799814 BFGS: 181 09:40:03 -403.667912 46.427750 BFGS: 182 09:40:03 -406.060167 46.041816 BFGS: 183 09:40:03 -408.357507 46.401592 BFGS: 184 09:40:03 -410.611841 47.192040 BFGS: 185 09:40:04 -412.813478 48.161294 BFGS: 186 09:40:04 -415.004088 48.748735 BFGS: 187 09:40:04 -417.174139 49.465191 BFGS: 188 09:40:04 -419.348755 49.892902 BFGS: 189 09:40:05 -421.513082 50.462710 BFGS: 190 09:40:05 -423.689369 50.802351 BFGS: 191 09:40:05 -425.870531 51.247999 BFGS: 192 09:40:05 -428.066844 51.555277 BFGS: 193 09:40:06 -430.264932 51.834562 BFGS: 194 09:40:06 -432.456744 52.103899 BFGS: 195 09:40:06 -434.655293 52.316192 BFGS: 196 09:40:07 -436.861939 52.446044 BFGS: 197 09:40:07 -439.077518 52.476833 BFGS: 198 09:40:07 -441.301789 52.398852 BFGS: 199 09:40:07 -443.535329 52.206293 BFGS: 200 09:40:07 -445.771364 51.902291 BFGS: 201 09:40:08 -448.013161 51.489966 BFGS: 202 09:40:08 -450.257352 50.981980 BFGS: 203 09:40:08 -452.499273 50.391445 BFGS: 204 09:40:08 -454.735588 49.734046 BFGS: 205 09:40:08 -456.964162 49.021949 BFGS: 206 09:40:09 -459.178540 48.273865 BFGS: 207 09:40:09 -461.379728 47.495832 BFGS: 208 09:40:09 -463.564887 46.701933 BFGS: 209 09:40:10 -465.732511 45.895303 BFGS: 210 09:40:10 -467.879719 45.083199 BFGS: 211 09:40:10 -470.005601 44.268226 BFGS: 212 09:40:10 -472.106530 43.457179 BFGS: 213 09:40:11 -474.186908 42.643061 BFGS: 214 09:40:11 -476.239744 41.834117 BFGS: 215 09:40:11 -478.261643 41.022411 BFGS: 216 09:40:11 -480.255455 40.220398 BFGS: 217 09:40:12 -482.224708 39.407958 BFGS: 218 09:40:12 -484.168021 38.607146 BFGS: 219 09:40:12 -486.087047 37.787061 BFGS: 220 09:40:12 -487.978540 36.987566 BFGS: 221 09:40:12 -489.838562 36.160158 BFGS: 222 09:40:12 -491.669607 35.367195 BFGS: 223 09:40:13 -493.459932 34.538961 BFGS: 224 09:40:13 -495.219379 33.763063 BFGS: 225 09:40:13 -496.933697 32.943225 BFGS: 226 09:40:13 -498.625018 32.185157 BFGS: 227 09:40:14 -500.269174 31.389586 BFGS: 228 09:40:14 -501.894125 30.648221 BFGS: 229 09:40:14 -503.481276 29.889388 BFGS: 230 09:40:15 -505.051095 29.167264 BFGS: 231 09:40:15 -506.593630 28.449176 BFGS: 232 09:40:15 -508.118899 27.753247 BFGS: 233 09:40:15 -509.627682 27.066790 BFGS: 234 09:40:16 -511.125519 26.393384 BFGS: 235 09:40:16 -512.617150 25.731232 BFGS: 236 09:40:16 -514.104317 25.077117 BFGS: 237 09:40:17 -515.589530 24.428975 BFGS: 238 09:40:17 -517.074384 23.788170 BFGS: 239 09:40:17 -518.557541 23.151836 BFGS: 240 09:40:18 -520.037400 22.522327 BFGS: 241 09:40:18 -521.514640 21.898380 BFGS: 242 09:40:18 -522.990671 21.279992 BFGS: 243 09:40:18 -524.462568 20.668942 BFGS: 244 09:40:19 -525.929566 20.064937 BFGS: 245 09:40:19 -527.391446 19.470325 BFGS: 246 09:40:19 -528.845503 18.880950 BFGS: 247 09:40:19 -530.288942 18.305859 BFGS: 248 09:40:20 -531.726435 17.738617 BFGS: 249 09:40:20 -533.152962 17.183280 BFGS: 250 09:40:20 -534.571097 16.637340 BFGS: 251 09:40:21 -535.979465 16.101807 BFGS: 252 09:40:21 -537.377249 15.577853 BFGS: 253 09:40:21 -538.762061 15.068069 BFGS: 254 09:40:22 -540.133669 14.569320 BFGS: 255 09:40:22 -541.492110 14.083430 BFGS: 256 09:40:22 -542.835396 13.609185 BFGS: 257 09:40:23 -544.163791 13.149713 BFGS: 258 09:40:23 -545.478387 12.702418 BFGS: 259 09:40:23 -546.777141 12.270248 BFGS: 260 09:40:24 -548.061352 11.854672 BFGS: 261 09:40:24 -549.327882 11.449330 BFGS: 262 09:40:24 -550.581443 11.054775 BFGS: 263 09:40:24 -551.821428 10.673642 BFGS: 264 09:40:25 -553.047594 10.303277 BFGS: 265 09:40:25 -554.256837 9.947418 BFGS: 266 09:40:25 -555.453276 9.600834 BFGS: 267 09:40:25 -556.636382 9.376752 BFGS: 268 09:40:26 -557.806226 9.337722 BFGS: 269 09:40:26 -558.961590 9.302781 BFGS: 270 09:40:26 -560.105545 9.270070 BFGS: 271 09:40:26 -561.238302 9.240446 BFGS: 272 09:40:27 -562.358586 9.210550 BFGS: 273 09:40:27 -563.468512 9.182700 BFGS: 274 09:40:27 -564.568303 9.156853 BFGS: 275 09:40:28 -565.657249 9.130767 BFGS: 276 09:40:28 -566.738570 9.106611 BFGS: 277 09:40:28 -567.812340 9.084235 BFGS: 278 09:40:28 -568.878310 9.061700 BFGS: 279 09:40:29 -569.939183 9.039445 BFGS: 280 09:40:29 -570.994484 9.016408 BFGS: 281 09:40:29 -572.045639 8.995458 BFGS: 282 09:40:30 -573.094789 8.973056 BFGS: 283 09:40:30 -574.143870 8.954962 BFGS: 284 09:40:30 -575.197409 8.934489 BFGS: 285 09:40:31 -576.257246 8.914366 BFGS: 286 09:40:31 -577.320900 8.892200 BFGS: 287 09:40:31 -578.390035 8.869451 BFGS: 288 09:40:32 -579.464999 8.844470 BFGS: 289 09:40:32 -580.547844 8.818802 BFGS: 290 09:40:32 -581.638487 8.792090 BFGS: 291 09:40:33 -582.736750 8.764045 BFGS: 292 09:40:33 -583.841478 8.736173 BFGS: 293 09:40:33 -584.955413 8.707914 BFGS: 294 09:40:33 -586.080055 8.678087 BFGS: 295 09:40:34 -587.210288 8.646557 BFGS: 296 09:40:34 -588.348053 8.615552 BFGS: 297 09:40:34 -589.495682 8.584630 BFGS: 298 09:40:34 -590.652852 8.552385 BFGS: 299 09:40:35 -591.818148 8.522183 BFGS: 300 09:40:35 -592.991482 8.490686 BFGS: 301 09:40:35 -594.171246 8.459196 BFGS: 302 09:40:35 -595.359604 8.445452 BFGS: 303 09:40:35 -596.556524 8.431452 BFGS: 304 09:40:36 -597.761862 8.417835 BFGS: 305 09:40:36 -598.977757 8.412673 BFGS: 306 09:40:36 -600.203326 8.462965 BFGS: 307 09:40:36 -601.435356 8.512266 BFGS: 308 09:40:37 -602.674606 8.566147 BFGS: 309 09:40:37 -603.921004 8.620296 BFGS: 310 09:40:37 -605.175770 8.679403 BFGS: 311 09:40:37 -606.388351 8.742452 BFGS: 312 09:40:38 -607.617651 8.764833 BFGS: 313 09:40:38 -608.852952 8.755416 BFGS: 314 09:40:38 -610.114749 8.736917 BFGS: 315 09:40:38 -611.332124 8.671544 BFGS: 316 09:40:39 -612.610736 8.639260 BFGS: 317 09:40:39 -613.853367 8.538170 BFGS: 318 09:40:39 -615.044533 8.412173 BFGS: 319 09:40:39 -616.225499 8.288288 BFGS: 320 09:40:39 -617.382572 8.157025 BFGS: 321 09:40:40 -618.525367 8.027247 BFGS: 322 09:40:40 -619.651032 7.898711 BFGS: 323 09:40:40 -620.770056 7.763824 BFGS: 324 09:40:41 -621.890768 7.834085 BFGS: 325 09:40:41 -623.020627 8.074253 BFGS: 326 09:40:41 -624.180921 8.369953 BFGS: 327 09:40:41 -625.314778 8.736908 BFGS: 328 09:40:41 -626.426315 9.197943 BFGS: 329 09:40:42 -627.533250 9.764587 BFGS: 330 09:40:42 -628.576827 10.363148 BFGS: 331 09:40:42 -629.591477 10.964859 BFGS: 332 09:40:42 -630.592857 11.539788 BFGS: 333 09:40:42 -631.577490 12.082099 BFGS: 334 09:40:43 -632.549484 12.587343 BFGS: 335 09:40:43 -633.534215 13.069761 BFGS: 336 09:40:43 -634.546775 13.541542 BFGS: 337 09:40:43 -635.574608 14.002529 BFGS: 338 09:40:44 -636.610620 14.455938 BFGS: 339 09:40:44 -637.652799 14.908521 BFGS: 340 09:40:44 -638.701869 15.361258 BFGS: 341 09:40:45 -639.758214 15.815902 BFGS: 342 09:40:45 -640.819819 16.259497 BFGS: 343 09:40:45 -641.883838 16.677103 BFGS: 344 09:40:45 -642.942599 17.047597 BFGS: 345 09:40:46 -643.922801 17.323644 BFGS: 346 09:40:46 -644.748253 17.430642 BFGS: 347 09:40:46 -645.495734 17.338289 BFGS: 348 09:40:47 -646.251538 17.081065 BFGS: 349 09:40:47 -647.043005 16.705593 BFGS: 350 09:40:47 -647.868859 16.235822 BFGS: 351 09:40:48 -648.702365 15.692725 BFGS: 352 09:40:48 -649.475308 15.362458 BFGS: 353 09:40:48 -650.188926 15.477493 BFGS: 354 09:40:48 -650.850362 15.591439 BFGS: 355 09:40:49 -651.470134 15.704578 BFGS: 356 09:40:49 -652.060174 15.818222 BFGS: 357 09:40:49 -652.633069 15.942142 BFGS: 358 09:40:49 -653.201005 16.062481 BFGS: 359 09:40:50 -653.781119 16.188025 BFGS: 360 09:40:50 -654.389150 16.325199 BFGS: 361 09:40:50 -655.038552 16.463341 BFGS: 362 09:40:50 -655.661662 16.585370 BFGS: 363 09:40:50 -656.268836 16.706016 BFGS: 364 09:40:51 -656.872610 16.802934 BFGS: 365 09:40:51 -657.481336 16.893824 BFGS: 366 09:40:51 -658.099883 16.985952 BFGS: 367 09:40:51 -658.729891 17.057330 BFGS: 368 09:40:52 -659.376981 17.127747 BFGS: 369 09:40:52 -660.043191 17.190313 BFGS: 370 09:40:52 -660.733253 17.252149 BFGS: 371 09:40:53 -661.448847 17.558703 BFGS: 372 09:40:53 -662.196121 18.487530 BFGS: 373 09:40:53 -662.977155 19.467763 BFGS: 374 09:40:54 -663.789390 20.487152 BFGS: 375 09:40:54 -664.624862 21.535638 BFGS: 376 09:40:54 -665.478652 22.584435 BFGS: 377 09:40:55 -666.345731 23.619556 BFGS: 378 09:40:55 -667.226778 24.632120 BFGS: 379 09:40:56 -668.129677 25.613369 BFGS: 380 09:40:56 -669.058982 26.562070 BFGS: 381 09:40:57 -670.019842 27.474515 BFGS: 382 09:40:57 -671.012962 28.346083 BFGS: 383 09:40:57 -672.036499 29.175579 BFGS: 384 09:40:57 -673.099555 29.948694 BFGS: 385 09:40:58 -674.196088 30.669618 BFGS: 386 09:40:58 -675.326208 31.330022 BFGS: 387 09:40:59 -676.485576 31.933341 BFGS: 388 09:40:59 -677.670921 32.476531 BFGS: 389 09:40:59 -678.879284 32.959654 BFGS: 390 09:41:00 -680.105469 33.393098 BFGS: 391 09:41:00 -681.349033 33.774126 BFGS: 392 09:41:00 -682.606430 34.103028 BFGS: 393 09:41:00 -683.876301 34.392407 BFGS: 394 09:41:00 -685.157634 34.638823 BFGS: 395 09:41:01 -686.449965 34.848751 BFGS: 396 09:41:01 -687.751281 35.027981 BFGS: 397 09:41:02 -689.062290 35.176158 BFGS: 398 09:41:02 -690.380003 35.301032 BFGS: 399 09:41:02 -691.706233 35.400839 BFGS: 400 09:41:03 -693.045517 35.469803 BFGS: 401 09:41:03 -694.403336 35.509033 BFGS: 402 09:41:03 -695.775795 35.529331 BFGS: 403 09:41:04 -697.175767 35.506718 BFGS: 404 09:41:04 -698.604724 35.458993 BFGS: 405 09:41:05 -700.076841 35.359332 BFGS: 406 09:41:05 -701.594150 35.230175 BFGS: 407 09:41:05 -703.176853 35.036367 BFGS: 408 09:41:06 -704.838033 34.795495 BFGS: 409 09:41:06 -706.594174 34.491056 BFGS: 410 09:41:06 -708.457135 34.133978 BFGS: 411 09:41:06 -710.452592 33.710256 BFGS: 412 09:41:07 -712.594187 33.233380 BFGS: 413 09:41:07 -714.900072 32.698379 BFGS: 414 09:41:07 -717.372643 32.125482 BFGS: 415 09:41:07 -720.027154 31.508648 BFGS: 416 09:41:08 -722.869548 30.861141 BFGS: 417 09:41:08 -725.896482 30.187445 BFGS: 418 09:41:08 -729.108662 29.489624 BFGS: 419 09:41:09 -732.502224 28.767690 BFGS: 420 09:41:09 -736.086388 28.008030 BFGS: 421 09:41:09 -739.810283 27.226190 BFGS: 422 09:41:10 -743.471744 26.426205 BFGS: 423 09:41:10 -746.966451 25.628126 BFGS: 424 09:41:10 -750.269379 24.823673 BFGS: 425 09:41:11 -753.361626 24.010025 BFGS: 426 09:41:11 -756.208435 23.206154 BFGS: 427 09:41:11 -758.806868 22.410238 BFGS: 428 09:41:11 -761.210817 21.619780 BFGS: 429 09:41:12 -763.492537 20.788003 BFGS: 430 09:41:12 -765.782315 19.836605 BFGS: 431 09:41:12 -768.240489 18.579450 BFGS: 432 09:41:13 -770.472804 17.209852 BFGS: 433 09:41:13 -772.649639 15.590626 BFGS: 434 09:41:13 -774.614077 14.057713 BFGS: 435 09:41:13 -775.899164 13.623127 BFGS: 436 09:41:14 -777.022240 12.806559 BFGS: 437 09:41:14 -777.921151 11.953765 BFGS: 438 09:41:14 -778.784960 11.025784 BFGS: 439 09:41:15 -779.567855 10.774293 BFGS: 440 09:41:15 -780.243548 10.834156 BFGS: 441 09:41:15 -780.798989 10.958923 BFGS: 442 09:41:16 -781.263563 11.048811 BFGS: 443 09:41:16 -781.712879 11.106403 BFGS: 444 09:41:16 -782.171795 11.109979 BFGS: 445 09:41:17 -782.665466 11.057777 BFGS: 446 09:41:17 -783.211282 10.944047 BFGS: 447 09:41:17 -783.819031 10.758500 BFGS: 448 09:41:18 -784.504371 10.479371 BFGS: 449 09:41:18 -785.276946 10.075252 BFGS: 450 09:41:18 -786.157179 9.927199 BFGS: 451 09:41:19 -787.155038 9.813953 BFGS: 452 09:41:19 -788.181567 9.663872 BFGS: 453 09:41:19 -788.974596 9.492878 BFGS: 454 09:41:20 -789.654999 9.279773 BFGS: 455 09:41:20 -790.304438 9.050025 BFGS: 456 09:41:20 -790.941638 8.818155 BFGS: 457 09:41:20 -791.565425 8.597427 BFGS: 458 09:41:20 -792.105380 8.424168 BFGS: 459 09:41:21 -792.519026 8.318417 BFGS: 460 09:41:21 -792.855715 8.258165 BFGS: 461 09:41:21 -793.175422 8.625461 BFGS: 462 09:41:21 -793.472625 8.926524 BFGS: 463 09:41:21 -793.792400 8.906524 BFGS: 464 09:41:21 -794.089639 8.726870 BFGS: 465 09:41:21 -794.384807 8.591643 BFGS: 466 09:41:22 -794.644165 8.569829 BFGS: 467 09:41:22 -794.844470 8.587121 BFGS: 468 09:41:22 -794.997201 8.536728 BFGS: 469 09:41:22 -795.157774 8.386026 BFGS: 470 09:41:22 -795.334983 8.112641 BFGS: 471 09:41:23 -795.539528 8.179464 BFGS: 472 09:41:23 -795.750718 8.817081 BFGS: 473 09:41:23 -795.955524 9.103987 BFGS: 474 09:41:23 -796.166188 8.995088 BFGS: 475 09:41:23 -796.399624 8.564695 BFGS: 476 09:41:23 -796.663319 7.987050 BFGS: 477 09:41:24 -796.942687 7.562971 BFGS: 478 09:41:24 -797.208558 7.465111 BFGS: 479 09:41:24 -797.463435 7.637175 BFGS: 480 09:41:24 -797.773860 7.815976 BFGS: 481 09:41:25 -798.225061 7.778089 BFGS: 482 09:41:25 -798.724323 7.461064 BFGS: 483 09:41:25 -799.243904 7.480103 BFGS: 484 09:41:25 -799.814913 7.885205 BFGS: 485 09:41:25 -800.434654 8.313098 BFGS: 486 09:41:25 -801.054823 8.836463 BFGS: 487 09:41:25 -801.643143 9.436632 BFGS: 488 09:41:26 -802.264122 10.087791 BFGS: 489 09:41:26 -802.924066 10.626342 BFGS: 490 09:41:26 -803.658079 11.025685 BFGS: 491 09:41:26 -804.535603 11.276211 BFGS: 492 09:41:26 -805.617425 11.394077 BFGS: 493 09:41:26 -806.971963 11.349821 BFGS: 494 09:41:26 -808.588407 11.141543 BFGS: 495 09:41:27 -810.238223 10.785101 BFGS: 496 09:41:27 -811.888442 10.316976 BFGS: 497 09:41:27 -813.455735 9.743024 BFGS: 498 09:41:27 -814.793961 9.137383 BFGS: 499 09:41:28 -815.750868 8.499715 BFGS: 500 09:41:28 -816.392713 7.777738 BFGS: 501 09:41:28 -816.783887 7.011425 BFGS: 502 09:41:28 -816.935528 6.887063 BFGS: 503 09:41:29 -817.082643 6.072912 BFGS: 504 09:41:29 -817.185890 5.973271 BFGS: 505 09:41:29 -817.282790 6.271479 BFGS: 506 09:41:29 -817.408180 6.326350 BFGS: 507 09:41:30 -817.481658 6.475145 BFGS: 508 09:41:30 -817.612527 6.310893 BFGS: 509 09:41:30 -817.799902 6.243730 BFGS: 510 09:41:30 -818.119506 6.966627 BFGS: 511 09:41:30 -818.479843 7.241862 BFGS: 512 09:41:30 -818.909753 7.348429 BFGS: 513 09:41:30 -819.368292 7.106293 BFGS: 514 09:41:31 -819.893339 7.461869 BFGS: 515 09:41:31 -820.440002 8.060016 BFGS: 516 09:41:31 -820.935921 8.368668 BFGS: 517 09:41:32 -821.431527 8.571190 BFGS: 518 09:41:32 -821.893507 8.609529 BFGS: 519 09:41:32 -822.353837 8.555906 BFGS: 520 09:41:32 -822.779648 8.378263 BFGS: 521 09:41:32 -823.174747 8.089085 BFGS: 522 09:41:33 -823.490236 7.662772 BFGS: 523 09:41:33 -823.706014 7.067440 BFGS: 524 09:41:33 -823.775119 6.613950 BFGS: 525 09:41:33 -823.825456 6.423197 BFGS: 526 09:41:34 -823.863517 6.298568 BFGS: 527 09:41:34 -823.894883 6.260741 BFGS: 528 09:41:34 -823.938162 6.194453 BFGS: 529 09:41:34 -823.994750 6.055916 BFGS: 530 09:41:35 -824.081763 5.983528 BFGS: 531 09:41:35 -824.115180 5.980208 BFGS: 532 09:41:35 -824.139871 6.154826 BFGS: 533 09:41:35 -824.160380 6.183076 BFGS: 534 09:41:35 -824.220718 6.382098 BFGS: 535 09:41:36 -824.291370 6.269481 BFGS: 536 09:41:36 -824.526622 6.008032 BFGS: 537 09:41:36 -824.817184 5.541515 BFGS: 538 09:41:36 -825.305708 4.982757 BFGS: 539 09:41:36 -826.014676 4.875858 BFGS: 540 09:41:36 -826.688158 5.147954 BFGS: 541 09:41:36 -827.253814 5.285568 BFGS: 542 09:41:37 -827.712412 5.275035 BFGS: 543 09:41:37 -828.082427 5.195516 BFGS: 544 09:41:37 -828.374521 5.186906 BFGS: 545 09:41:37 -828.589754 5.233155 BFGS: 546 09:41:37 -828.728219 5.276977 BFGS: 547 09:41:37 -828.785292 5.332092 BFGS: 548 09:41:38 -828.795445 5.357065 BFGS: 549 09:41:38 -828.818708 5.412917 BFGS: 550 09:41:38 -828.824770 5.442755 BFGS: 551 09:41:38 -828.835143 5.463744 BFGS: 552 09:41:39 -828.846990 5.433464 BFGS: 553 09:41:39 -828.875601 5.315513 BFGS: 554 09:41:39 -828.924958 5.164087 BFGS: 555 09:41:39 -829.038460 4.879654 BFGS: 556 09:41:39 -829.246781 4.483419 BFGS: 557 09:41:39 -829.504626 4.141959 BFGS: 558 09:41:39 -829.806090 4.027192 BFGS: 559 09:41:40 -830.139372 3.915273 BFGS: 560 09:41:40 -830.499248 3.786292 BFGS: 561 09:41:40 -830.893609 3.597711 BFGS: 562 09:41:40 -831.294880 3.403729 BFGS: 563 09:41:40 -831.708454 3.348102 BFGS: 564 09:41:40 -832.087662 3.284326 BFGS: 565 09:41:40 -832.458000 3.283812 BFGS: 566 09:41:40 -832.682613 3.178225 BFGS: 567 09:41:40 -832.765447 3.228052 BFGS: 568 09:41:40 -832.794297 3.276702 BFGS: 569 09:41:40 -832.813652 3.106191 BFGS: 570 09:41:40 -832.823246 3.050699 BFGS: 571 09:41:40 -832.838324 2.959666 BFGS: 572 09:41:41 -832.849633 3.033563 BFGS: 573 09:41:41 -832.867992 3.103003 BFGS: 574 09:41:41 -832.888496 3.249117 BFGS: 575 09:41:41 -832.916825 3.304398 BFGS: 576 09:41:41 -832.960989 3.386737 BFGS: 577 09:41:41 -833.039975 3.377023 BFGS: 578 09:41:41 -833.186676 3.290208 BFGS: 579 09:41:41 -833.465006 3.045447 BFGS: 580 09:41:42 -833.824440 2.524912 BFGS: 581 09:41:42 -834.235502 2.114862 BFGS: 582 09:41:42 -834.609950 1.433891 BFGS: 583 09:41:42 -834.819778 1.443166 BFGS: 584 09:41:42 -834.843205 1.240040 BFGS: 585 09:41:43 -834.850649 1.214006 BFGS: 586 09:41:43 -834.851721 1.199630 BFGS: 587 09:41:43 -834.852113 1.218112 BFGS: 588 09:41:43 -834.852348 1.225947 BFGS: 589 09:41:43 -834.852461 1.231700 BFGS: 590 09:41:43 -834.852529 1.241443 BFGS: 591 09:41:43 -834.852556 1.244459 BFGS: 592 09:41:43 -834.852575 1.250706 BFGS: 593 09:41:43 -834.852576 1.250508 BFGS: 594 09:41:44 -834.852577 1.250291 BFGS: 595 09:41:44 -834.852577 1.250048 BFGS: 596 09:41:44 -834.852577 1.249604 BFGS: 597 09:41:44 -834.852577 1.249477 BFGS: 598 09:41:44 -834.852577 1.249289 BFGS: 599 09:41:44 -834.852577 1.249269 BFGS: 600 09:41:44 -834.852577 1.249241 BFGS: 601 09:41:44 -834.852577 1.249255 BFGS: 602 09:41:44 -834.852577 1.249268 BFGS: 603 09:41:45 -834.852577 1.249281 BFGS: 604 09:41:45 -834.852577 1.249300 BFGS: 605 09:41:45 -834.852577 1.249331 BFGS: 606 09:41:45 -834.852577 1.249376 BFGS: 607 09:41:45 -834.852577 1.249447 BFGS: 608 09:41:45 -834.852578 1.249556 BFGS: 609 09:41:46 -834.852578 1.249730 BFGS: 610 09:41:46 -834.852581 1.249999 BFGS: 611 09:41:46 -834.852587 1.250424 BFGS: 612 09:41:46 -834.852602 1.251080 BFGS: 613 09:41:46 -834.852643 1.252077 BFGS: 614 09:41:46 -834.852750 1.253522 BFGS: 615 09:41:47 -834.853031 1.255441 BFGS: 616 09:41:47 -834.853765 1.257453 BFGS: 617 09:41:47 -834.855687 1.257876 BFGS: 618 09:41:47 -834.860675 1.252451 BFGS: 619 09:41:47 -834.873045 1.223682 BFGS: 620 09:41:47 -834.903649 1.170481 BFGS: 621 09:41:48 -834.969732 1.252168 BFGS: 622 09:41:48 -835.079786 1.280347 BFGS: 623 09:41:48 -835.181947 1.031353 BFGS: 624 09:41:48 -835.216919 0.743469 BFGS: 625 09:41:48 -835.221951 0.657912 BFGS: 626 09:41:48 -835.222396 0.648303 BFGS: 627 09:41:49 -835.222446 0.646662 BFGS: 628 09:41:49 -835.222473 0.643700 BFGS: 629 09:41:49 -835.222478 0.643850 BFGS: 630 09:41:49 -835.222508 0.642021 BFGS: 631 09:41:50 -835.222547 0.643236 BFGS: 632 09:41:50 -835.222665 0.643658 BFGS: 633 09:41:50 -835.222951 0.645183 BFGS: 634 09:41:50 -835.223717 0.640619 BFGS: 635 09:41:50 -835.225233 0.637179 BFGS: 636 09:41:51 -835.231014 0.603016 BFGS: 637 09:41:51 -835.241612 0.524758 BFGS: 638 09:41:51 -835.259709 0.398497 BFGS: 639 09:41:51 -835.275910 0.280220 BFGS: 640 09:41:51 -835.283007 0.092680 BFGS: 641 09:41:52 -835.283954 0.014317 BFGS: 642 09:41:52 -835.283991 0.002951 BFGS: 643 09:41:52 -835.283992 0.000555 BFGS: 644 09:41:52 -835.283992 0.000294 BFGS: 645 09:41:52 -835.283992 0.000081 BFGS: 646 09:41:52 -835.283992 0.000015 BFGS: 647 09:41:53 -835.283992 0.000003 BFGS: 648 09:41:53 -835.283992 0.000000 BFGS: 649 09:41:53 -835.283992 0.000000 BFGS: 650 09:41:53 -835.283992 0.000000 BFGS: 651 09:41:53 -835.283992 0.000000 BFGS: 652 09:41:54 -835.283992 0.000000 Minimization converged after 652 steps. Maximum force component: 1.0796180730768441e-08 eV/Angstrom Maximum stress component: 1.1087800523926994e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.08794683 0.92084589 0.34422791] [0.91205317 0.42084589 0.15577209] [0.91205317 0.07915411 0.65577209] [0.08794683 0.57915411 0.84422791] [0.8173794 0.97417556 0.27337995] [0.1826206 0.47417556 0.22662005] [0.1826206 0.02582444 0.72662005] [0.8173794 0.52582444 0.77337995] [0.0214705 0.82098242 0.99811818] [0.9785295 0.32098242 0.50188182] [0.9785295 0.17901758 0.00188182] [0.0214705 0.67901758 0.49811818] [0.45611633 0.56541268 0.30870061] [0.54388367 0.06541268 0.19129939] [0.54388367 0.43458732 0.69129939] [0.45611633 0.93458732 0.80870061] [0.230875 0.25562078 0.04314797] [0.769125 0.75562078 0.45685203] [0.769125 0.74437922 0.95685203] [0.230875 0.24437922 0.54314797] [0.65301591 0.88802098 0.57859524] [0.34698409 0.38802098 0.92140476] [0.34698409 0.11197902 0.42140476] [0.65301591 0.61197902 0.07859524] [0.39510174 0.73402502 0.98563475] [0.60489826 0.23402502 0.51436525] [0.60489826 0.26597498 0.01436525] [0.39510174 0.76597498 0.48563475] [0.71134997 0.4059709 0.39301915] [0.28865003 0.9059709 0.10698085] [0.28865003 0.5940291 0.60698085] [0.71134997 0.0940291 0.89301915]] cellpar = Cell([[10.172036966674929, -4.347823335158834e-17, -2.3660493292615112], [-2.2102895314054926e-17, 6.388047524917441, -1.2185823941612355e-17], [-5.157247094566857, 1.7977121873406884e-18, 5.8604437175096225]]) forces = [[-1.95859812e-09 -1.97595984e-09 5.22091906e-09] [ 1.95859812e-09 -1.97595984e-09 -5.22091906e-09] [ 1.95859812e-09 1.97595984e-09 -5.22091906e-09] [-1.95859812e-09 1.97595984e-09 5.22091906e-09] [-2.14181406e-09 -5.19157424e-10 1.96827225e-09] [ 2.14181406e-09 -5.19157424e-10 -1.96827225e-09] [ 2.14181406e-09 5.19157424e-10 -1.96827225e-09] [-2.14181406e-09 5.19157424e-10 1.96827225e-09] [-1.54702515e-09 -2.62403535e-09 -2.55692141e-09] [ 1.54702515e-09 -2.62403535e-09 2.55692141e-09] [ 1.54702515e-09 2.62403535e-09 2.55692141e-09] [-1.54702515e-09 2.62403535e-09 -2.55692141e-09] [-4.39317947e-10 4.78525744e-09 1.36205902e-09] [ 4.39317947e-10 4.78525744e-09 -1.36205902e-09] [ 4.39317947e-10 -4.78525744e-09 -1.36205902e-09] [-4.39317947e-10 -4.78525744e-09 1.36205902e-09] [ 6.63270313e-09 3.61499606e-10 3.10908468e-10] [-6.63270313e-09 3.61499606e-10 -3.10908468e-10] [-6.63270313e-09 -3.61499606e-10 -3.10908468e-10] [ 6.63270313e-09 -3.61499606e-10 3.10908468e-10] [ 1.07961807e-08 -5.33313809e-10 -2.47056951e-09] [-1.07961807e-08 -5.33313809e-10 2.47056951e-09] [-1.07961807e-08 5.33313809e-10 2.47056951e-09] [ 1.07961807e-08 5.33313809e-10 -2.47056951e-09] [-5.82243032e-09 1.17534867e-09 3.17417392e-09] [ 5.82243032e-09 1.17534867e-09 -3.17417392e-09] [ 5.82243032e-09 -1.17534867e-09 -3.17417392e-09] [-5.82243032e-09 -1.17534867e-09 3.17417392e-09] [-3.70183057e-09 -3.68541888e-10 3.93186902e-09] [ 3.70183057e-09 -3.68541888e-10 -3.93186902e-09] [ 3.70183057e-09 3.68541888e-10 -3.93186902e-09] [-3.70183057e-09 3.68541888e-10 3.93186902e-09]] stress = [ 4.75801980e-11 -1.10878005e-10 -2.61656839e-11 -3.02652706e-29 -4.02000115e-11 3.63877579e-28] energy per atom = -26.102624752990696 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.35696914 0.04837793 0.08538691] [0.07092863 0.19144369 0.07985252] [0.81291411 0.28821875 0.85654043] [0.93948214 0.99215198 0.6859316 ] [0.31900223 0.22845373 0.14785627] [0.2220305 0.09464376 0.86789179] [0.71572353 0.14291176 0.57723071] [0.64957547 0.12842072 0.68085578]] spacegroup = 14 cell = [[12.5091, 0, 0], [0, 10.6049, 0], [-12.742976700604, 0, 9.377778825386]] ========================================= Step Time Energy fmax BFGS: 0 09:41:58 -156.499746 2.861967 BFGS: 1 09:41:58 -158.209607 3.638842 BFGS: 2 09:41:58 -158.864513 3.960465 BFGS: 3 09:41:58 -159.477459 4.168927 BFGS: 4 09:41:58 -160.091856 4.336075 BFGS: 5 09:41:58 -160.710243 4.490079 BFGS: 6 09:41:58 -161.330076 4.641547 BFGS: 7 09:41:58 -161.945581 4.794159 BFGS: 8 09:41:59 -162.547868 4.957840 BFGS: 9 09:41:59 -163.122054 5.136110 BFGS: 10 09:41:59 -163.646600 5.327179 BFGS: 11 09:41:59 -164.140236 5.506418 BFGS: 12 09:41:59 -164.638537 5.658000 BFGS: 13 09:41:59 -165.127406 5.794651 BFGS: 14 09:41:59 -165.608987 5.922744 BFGS: 15 09:41:59 -166.084183 6.044001 BFGS: 16 09:41:59 -166.556019 6.161666 BFGS: 17 09:41:59 -167.027583 6.280330 BFGS: 18 09:41:59 -167.502613 6.396974 BFGS: 19 09:41:59 -167.980514 6.513892 BFGS: 20 09:41:59 -168.464660 6.627759 BFGS: 21 09:41:59 -168.956776 6.739901 BFGS: 22 09:41:59 -169.457330 6.850336 BFGS: 23 09:41:59 -169.968129 6.959370 BFGS: 24 09:41:59 -170.490950 7.068101 BFGS: 25 09:41:59 -171.028078 7.176960 BFGS: 26 09:41:59 -171.579603 7.282414 BFGS: 27 09:41:59 -172.146207 7.386983 BFGS: 28 09:41:59 -172.728966 7.490788 BFGS: 29 09:41:59 -173.329011 7.596495 BFGS: 30 09:41:59 -173.948459 7.701659 BFGS: 31 09:41:59 -174.587660 7.805108 BFGS: 32 09:41:59 -175.247350 7.908542 BFGS: 33 09:41:59 -175.928777 8.012175 BFGS: 34 09:41:59 -176.634605 8.114407 BFGS: 35 09:41:59 -177.364264 8.216707 BFGS: 36 09:41:59 -178.117643 8.318986 BFGS: 37 09:41:59 -178.896440 8.422263 BFGS: 38 09:42:00 -179.700960 8.525200 BFGS: 39 09:42:00 -180.533004 8.630728 BFGS: 40 09:42:00 -181.394285 8.736422 BFGS: 41 09:42:00 -182.286374 8.841314 BFGS: 42 09:42:00 -183.210355 8.947095 BFGS: 43 09:42:00 -184.168633 9.054510 BFGS: 44 09:42:00 -185.163527 9.162430 BFGS: 45 09:42:00 -186.198277 9.271650 BFGS: 46 09:42:00 -187.275796 9.386186 BFGS: 47 09:42:00 -188.402281 9.499200 BFGS: 48 09:42:00 -189.579819 9.613111 BFGS: 49 09:42:01 -190.812068 9.727922 BFGS: 50 09:42:01 -192.105274 9.847817 BFGS: 51 09:42:01 -193.466862 9.968686 BFGS: 52 09:42:01 -194.904055 10.090503 BFGS: 53 09:42:01 -196.424791 10.212885 BFGS: 54 09:42:01 -198.039871 10.338134 BFGS: 55 09:42:01 -199.760432 10.465001 BFGS: 56 09:42:01 -201.600120 10.595780 BFGS: 57 09:42:01 -203.576305 10.730330 BFGS: 58 09:42:01 -205.700355 10.887227 BFGS: 59 09:42:01 -207.985156 11.026795 BFGS: 60 09:42:01 -210.454135 11.170792 BFGS: 61 09:42:01 -213.120951 11.314242 BFGS: 62 09:42:01 -216.010343 11.456613 BFGS: 63 09:42:02 -219.151385 11.602340 BFGS: 64 09:42:02 -222.620665 11.738000 BFGS: 65 09:42:02 -226.718427 11.864249 BFGS: 66 09:42:02 -232.118674 11.967128 BFGS: 67 09:42:02 -235.327729 11.879156 BFGS: 68 09:42:02 -241.125328 12.068898 BFGS: 69 09:42:02 -245.094084 12.183663 BFGS: 70 09:42:02 -249.669309 12.274343 BFGS: 71 09:42:02 -254.747257 12.428570 BFGS: 72 09:42:02 -257.562940 12.497124 BFGS: 73 09:42:02 -260.498558 12.586179 BFGS: 74 09:42:02 -263.364754 12.674724 BFGS: 75 09:42:02 -266.181600 12.753192 BFGS: 76 09:42:02 -268.999895 12.820749 BFGS: 77 09:42:02 -271.840621 12.876179 BFGS: 78 09:42:02 -274.698211 12.918551 BFGS: 79 09:42:03 -277.557195 12.949114 BFGS: 80 09:42:03 -280.400084 12.960386 BFGS: 81 09:42:03 -283.212080 12.953300 BFGS: 82 09:42:03 -285.965082 12.924704 BFGS: 83 09:42:03 -288.624067 12.865344 BFGS: 84 09:42:03 -291.151063 12.782624 BFGS: 85 09:42:03 -293.532738 12.685228 BFGS: 86 09:42:03 -295.793296 12.580250 BFGS: 87 09:42:03 -297.951695 12.473526 BFGS: 88 09:42:04 -300.058338 12.369408 BFGS: 89 09:42:04 -302.095086 12.275872 BFGS: 90 09:42:04 -304.159428 12.169679 BFGS: 91 09:42:04 -306.132419 12.088073 BFGS: 92 09:42:04 -308.159351 11.991434 BFGS: 93 09:42:04 -310.141060 11.906627 BFGS: 94 09:42:04 -312.126967 11.826657 BFGS: 95 09:42:04 -314.098772 11.740870 BFGS: 96 09:42:04 -316.053468 11.655426 BFGS: 97 09:42:05 -317.987393 11.732437 BFGS: 98 09:42:05 -319.898050 12.190311 BFGS: 99 09:42:05 -321.783036 12.653769 BFGS: 100 09:42:05 -323.647785 13.122352 BFGS: 101 09:42:05 -325.491336 13.594250 BFGS: 102 09:42:05 -327.317061 14.065866 BFGS: 103 09:42:05 -329.125575 14.541656 BFGS: 104 09:42:05 -330.923359 15.013605 BFGS: 105 09:42:05 -332.711583 15.483791 BFGS: 106 09:42:05 -334.492742 15.950585 BFGS: 107 09:42:06 -336.270406 16.411656 BFGS: 108 09:42:06 -338.044102 16.864085 BFGS: 109 09:42:06 -339.816501 17.306951 BFGS: 110 09:42:06 -341.590305 17.740263 BFGS: 111 09:42:06 -343.367524 18.159432 BFGS: 112 09:42:06 -345.145855 18.558005 BFGS: 113 09:42:06 -346.928095 18.941360 BFGS: 114 09:42:06 -348.708869 19.303381 BFGS: 115 09:42:06 -350.496211 19.646200 BFGS: 116 09:42:06 -352.278911 19.962213 BFGS: 117 09:42:07 -354.072337 20.263645 BFGS: 118 09:42:07 -355.856014 20.532850 BFGS: 119 09:42:07 -357.651256 20.790272 BFGS: 120 09:42:07 -359.434939 21.012416 BFGS: 121 09:42:07 -361.227896 21.216583 BFGS: 122 09:42:07 -363.012786 21.390058 BFGS: 123 09:42:07 -364.803986 21.538254 BFGS: 124 09:42:07 -366.589509 21.654952 BFGS: 125 09:42:07 -368.378172 21.740887 BFGS: 126 09:42:08 -370.163605 21.796778 BFGS: 127 09:42:08 -371.952938 21.819563 BFGS: 128 09:42:08 -373.743181 21.806836 BFGS: 129 09:42:08 -375.536673 21.755365 BFGS: 130 09:42:08 -377.329367 21.671056 BFGS: 131 09:42:08 -379.132341 21.540315 BFGS: 132 09:42:08 -380.939164 21.380859 BFGS: 133 09:42:08 -382.760564 21.174262 BFGS: 134 09:42:09 -384.589624 20.941523 BFGS: 135 09:42:09 -386.440311 20.658728 BFGS: 136 09:42:09 -388.303480 20.368666 BFGS: 137 09:42:09 -390.196208 20.020475 BFGS: 138 09:42:09 -392.103725 19.668146 BFGS: 139 09:42:09 -394.038941 19.269915 BFGS: 140 09:42:10 -395.990895 18.855386 BFGS: 141 09:42:10 -397.975353 18.389446 BFGS: 142 09:42:10 -399.982963 17.894169 BFGS: 143 09:42:10 -402.018700 17.336929 BFGS: 144 09:42:10 -404.042033 16.765222 BFGS: 145 09:42:10 -406.022486 16.175685 BFGS: 146 09:42:10 -407.923738 15.637612 BFGS: 147 09:42:10 -409.767082 15.090390 BFGS: 148 09:42:10 -411.550430 14.566638 BFGS: 149 09:42:10 -413.302331 14.101256 BFGS: 150 09:42:10 -415.015816 14.256477 BFGS: 151 09:42:11 -416.733267 14.517932 BFGS: 152 09:42:11 -418.424127 14.772534 BFGS: 153 09:42:11 -420.120794 14.894238 BFGS: 154 09:42:11 -421.823620 14.994609 BFGS: 155 09:42:11 -423.547887 14.962989 BFGS: 156 09:42:11 -425.277933 14.902624 BFGS: 157 09:42:11 -427.024783 14.739650 BFGS: 158 09:42:11 -428.768368 14.516293 BFGS: 159 09:42:11 -430.501322 14.226065 BFGS: 160 09:42:12 -432.207578 13.851223 BFGS: 161 09:42:12 -433.881016 13.776027 BFGS: 162 09:42:12 -435.522836 13.974663 BFGS: 163 09:42:12 -437.128870 14.180914 BFGS: 164 09:42:12 -438.706612 14.315447 BFGS: 165 09:42:12 -440.260128 14.457110 BFGS: 166 09:42:12 -441.800192 14.535523 BFGS: 167 09:42:13 -443.330446 14.620458 BFGS: 168 09:42:13 -444.860222 14.653236 BFGS: 169 09:42:13 -446.394126 14.693021 BFGS: 170 09:42:13 -447.938184 14.698444 BFGS: 171 09:42:13 -449.494474 14.705916 BFGS: 172 09:42:13 -451.067515 14.690134 BFGS: 173 09:42:13 -452.624191 14.674589 BFGS: 174 09:42:14 -454.143827 14.643146 BFGS: 175 09:42:14 -455.615940 15.324342 BFGS: 176 09:42:14 -457.006348 16.061868 BFGS: 177 09:42:14 -458.612514 17.035227 BFGS: 178 09:42:14 -460.123027 17.921169 BFGS: 179 09:42:14 -461.615146 18.802692 BFGS: 180 09:42:15 -463.095596 19.676245 BFGS: 181 09:42:15 -464.571954 20.563927 BFGS: 182 09:42:15 -466.043435 21.455947 BFGS: 183 09:42:15 -467.510977 22.360780 BFGS: 184 09:42:15 -468.977363 23.270907 BFGS: 185 09:42:15 -470.442981 24.200872 BFGS: 186 09:42:15 -471.910111 25.128266 BFGS: 187 09:42:16 -473.375560 26.079052 BFGS: 188 09:42:16 -474.844207 27.025042 BFGS: 189 09:42:16 -476.314334 27.999308 BFGS: 190 09:42:16 -477.786200 28.955922 BFGS: 191 09:42:16 -479.262435 29.956737 BFGS: 192 09:42:16 -480.746031 30.928125 BFGS: 193 09:42:17 -482.234711 31.955483 BFGS: 194 09:42:17 -483.730887 32.924486 BFGS: 195 09:42:17 -485.240796 33.993889 BFGS: 196 09:42:17 -486.753297 34.952434 BFGS: 197 09:42:17 -488.287136 36.061439 BFGS: 198 09:42:17 -489.819289 37.023323 BFGS: 199 09:42:17 -491.368481 38.108225 BFGS: 200 09:42:17 -492.907118 39.083221 BFGS: 201 09:42:18 -494.434054 40.098825 BFGS: 202 09:42:18 -495.949267 41.048043 BFGS: 203 09:42:18 -497.458938 41.995557 BFGS: 204 09:42:18 -498.961591 42.903348 BFGS: 205 09:42:18 -500.458994 43.780871 BFGS: 206 09:42:18 -501.954731 44.632043 BFGS: 207 09:42:18 -503.447384 45.443736 BFGS: 208 09:42:18 -504.941535 46.214925 BFGS: 209 09:42:18 -506.431428 46.953252 BFGS: 210 09:42:18 -507.928247 47.612522 BFGS: 211 09:42:18 -509.418067 48.284535 BFGS: 212 09:42:18 -510.920173 48.814131 BFGS: 213 09:42:19 -512.414197 49.393092 BFGS: 214 09:42:19 -513.921531 49.811006 BFGS: 215 09:42:19 -515.426292 50.253738 BFGS: 216 09:42:19 -516.916081 50.555404 BFGS: 217 09:42:19 -518.406317 50.848080 BFGS: 218 09:42:19 -519.881534 51.024588 BFGS: 219 09:42:19 -521.356393 51.167766 BFGS: 220 09:42:19 -522.824299 51.219136 BFGS: 221 09:42:19 -524.294270 51.230181 BFGS: 222 09:42:19 -525.766206 51.162911 BFGS: 223 09:42:19 -527.247283 51.055738 BFGS: 224 09:42:20 -528.733728 50.887886 BFGS: 225 09:42:20 -530.232091 50.686919 BFGS: 226 09:42:20 -531.733316 50.462428 BFGS: 227 09:42:20 -533.227694 50.253239 BFGS: 228 09:42:20 -534.683643 50.003623 BFGS: 229 09:42:20 -536.126190 49.755601 BFGS: 230 09:42:20 -537.480599 49.542383 BFGS: 231 09:42:20 -538.834638 49.106702 BFGS: 232 09:42:20 -540.109627 48.792908 BFGS: 233 09:42:21 -541.431837 48.051329 BFGS: 234 09:42:21 -542.812174 47.254559 BFGS: 235 09:42:21 -544.281608 46.155629 BFGS: 236 09:42:21 -545.809098 44.906536 BFGS: 237 09:42:21 -547.388777 43.568977 BFGS: 238 09:42:22 -549.011027 42.037709 BFGS: 239 09:42:22 -550.656932 40.537777 BFGS: 240 09:42:22 -552.334453 38.848238 BFGS: 241 09:42:22 -554.020947 37.238804 BFGS: 242 09:42:22 -555.734114 35.457501 BFGS: 243 09:42:23 -557.446586 33.803237 BFGS: 244 09:42:23 -559.194689 33.351869 BFGS: 245 09:42:23 -560.930724 33.450028 BFGS: 246 09:42:23 -562.719558 33.495921 BFGS: 247 09:42:23 -564.471004 33.426454 BFGS: 248 09:42:23 -566.309267 33.311039 BFGS: 249 09:42:24 -568.076765 33.043929 BFGS: 250 09:42:24 -569.962646 32.739432 BFGS: 251 09:42:24 -571.792981 32.269523 BFGS: 252 09:42:24 -573.738875 31.743661 BFGS: 253 09:42:25 -575.703611 31.072541 BFGS: 254 09:42:25 -577.784915 30.329740 BFGS: 255 09:42:25 -579.962952 29.454048 BFGS: 256 09:42:25 -582.279101 28.493545 BFGS: 257 09:42:25 -584.770455 28.165117 BFGS: 258 09:42:26 -587.428684 28.139924 BFGS: 259 09:42:26 -590.336122 28.756563 BFGS: 260 09:42:26 -593.427288 29.391278 BFGS: 261 09:42:26 -596.782535 30.056139 BFGS: 262 09:42:26 -600.288531 30.754106 BFGS: 263 09:42:26 -603.876216 31.470389 BFGS: 264 09:42:27 -607.486043 32.188299 BFGS: 265 09:42:27 -611.074356 32.900878 BFGS: 266 09:42:27 -614.709049 33.597045 BFGS: 267 09:42:27 -618.315734 34.279796 BFGS: 268 09:42:27 -622.010912 34.939859 BFGS: 269 09:42:27 -625.626325 35.585599 BFGS: 270 09:42:28 -629.397559 36.185471 BFGS: 271 09:42:28 -632.980538 36.718354 BFGS: 272 09:42:28 -636.665329 37.140366 BFGS: 273 09:42:28 -640.191788 37.410874 BFGS: 274 09:42:28 -643.483424 37.425300 BFGS: 275 09:42:29 -646.674944 37.050642 BFGS: 276 09:42:29 -649.769209 36.127840 BFGS: 277 09:42:29 -653.124537 34.245620 BFGS: 278 09:42:29 -655.767965 32.104925 BFGS: 279 09:42:30 -658.137744 29.842773 BFGS: 280 09:42:30 -660.327813 27.629104 BFGS: 281 09:42:30 -662.443111 25.459218 BFGS: 282 09:42:30 -664.443825 23.381824 BFGS: 283 09:42:31 -666.405981 21.375194 BFGS: 284 09:42:31 -668.296300 20.201029 BFGS: 285 09:42:31 -670.166238 19.792480 BFGS: 286 09:42:31 -671.997929 19.474441 BFGS: 287 09:42:31 -673.820367 19.099937 BFGS: 288 09:42:32 -675.622215 18.787559 BFGS: 289 09:42:32 -677.418224 18.451119 BFGS: 290 09:42:32 -679.203252 18.151234 BFGS: 291 09:42:32 -680.977765 17.851815 BFGS: 292 09:42:33 -682.736754 17.575636 BFGS: 293 09:42:33 -684.477488 17.306684 BFGS: 294 09:42:33 -686.194048 17.058689 BFGS: 295 09:42:33 -687.884741 16.823648 BFGS: 296 09:42:33 -689.546935 16.604224 BFGS: 297 09:42:34 -691.179696 16.399263 BFGS: 298 09:42:34 -692.785426 16.206702 BFGS: 299 09:42:34 -694.363938 16.025051 BFGS: 300 09:42:34 -695.918263 15.855543 BFGS: 301 09:42:35 -697.451595 15.691023 BFGS: 302 09:42:35 -698.968721 15.529288 BFGS: 303 09:42:35 -700.471875 15.366940 BFGS: 304 09:42:35 -701.963230 15.280128 BFGS: 305 09:42:36 -703.445848 15.370719 BFGS: 306 09:42:36 -704.920567 15.430178 BFGS: 307 09:42:36 -706.389061 15.452371 BFGS: 308 09:42:36 -707.853345 15.446537 BFGS: 309 09:42:37 -709.313500 15.402969 BFGS: 310 09:42:37 -710.768643 15.316515 BFGS: 311 09:42:37 -712.219586 15.200445 BFGS: 312 09:42:37 -713.664381 15.028519 BFGS: 313 09:42:37 -715.103031 14.813068 BFGS: 314 09:42:38 -716.534841 14.552723 BFGS: 315 09:42:38 -717.958972 14.237101 BFGS: 316 09:42:38 -719.375941 13.881434 BFGS: 317 09:42:38 -720.787995 13.466361 BFGS: 318 09:42:38 -722.196058 13.244970 BFGS: 319 09:42:39 -723.602982 13.199415 BFGS: 320 09:42:39 -725.012290 13.173657 BFGS: 321 09:42:39 -726.427512 13.165831 BFGS: 322 09:42:39 -727.853279 13.176283 BFGS: 323 09:42:40 -729.294409 13.201431 BFGS: 324 09:42:40 -730.720667 13.237002 BFGS: 325 09:42:40 -732.105241 13.282345 BFGS: 326 09:42:40 -733.461143 13.330316 BFGS: 327 09:42:41 -734.796339 13.380175 BFGS: 328 09:42:41 -736.122755 13.428168 BFGS: 329 09:42:41 -737.447782 13.473758 BFGS: 330 09:42:41 -738.780625 13.513115 BFGS: 331 09:42:42 -740.127889 13.545774 BFGS: 332 09:42:42 -741.499475 13.566619 BFGS: 333 09:42:42 -742.903026 13.569285 BFGS: 334 09:42:42 -744.346996 13.548335 BFGS: 335 09:42:42 -745.838084 13.495234 BFGS: 336 09:42:42 -747.377807 13.406105 BFGS: 337 09:42:43 -748.955292 13.272212 BFGS: 338 09:42:43 -750.583723 13.269508 BFGS: 339 09:42:43 -752.258016 13.402082 BFGS: 340 09:42:43 -753.971067 13.502839 BFGS: 341 09:42:43 -755.719850 13.564758 BFGS: 342 09:42:43 -757.499744 13.581042 BFGS: 343 09:42:44 -759.304821 13.548517 BFGS: 344 09:42:44 -761.137360 13.464925 BFGS: 345 09:42:44 -762.990668 13.321812 BFGS: 346 09:42:44 -764.867126 13.127067 BFGS: 347 09:42:44 -766.758388 13.714914 BFGS: 348 09:42:45 -768.662534 14.738707 BFGS: 349 09:42:45 -770.567510 15.684923 BFGS: 350 09:42:45 -772.465412 16.452905 BFGS: 351 09:42:45 -774.359445 16.969441 BFGS: 352 09:42:45 -776.250006 17.195718 BFGS: 353 09:42:46 -778.152392 17.111950 BFGS: 354 09:42:46 -779.987156 16.756074 BFGS: 355 09:42:46 -781.561106 16.245598 BFGS: 356 09:42:46 -782.957075 15.662604 BFGS: 357 09:42:46 -784.221492 15.051944 BFGS: 358 09:42:47 -785.379541 14.448913 BFGS: 359 09:42:47 -786.449605 13.869614 BFGS: 360 09:42:47 -787.444491 13.324379 BFGS: 361 09:42:47 -788.374474 12.816967 BFGS: 362 09:42:47 -789.247665 12.346525 BFGS: 363 09:42:48 -790.068926 11.911098 BFGS: 364 09:42:48 -790.843178 11.519543 BFGS: 365 09:42:48 -791.574756 11.153564 BFGS: 366 09:42:48 -792.266234 10.822467 BFGS: 367 09:42:48 -792.921124 10.519856 BFGS: 368 09:42:49 -793.540915 10.303930 BFGS: 369 09:42:49 -794.128093 10.301979 BFGS: 370 09:42:49 -794.683997 10.323041 BFGS: 371 09:42:49 -795.210456 10.358323 BFGS: 372 09:42:50 -795.708129 10.421368 BFGS: 373 09:42:50 -796.178976 10.505581 BFGS: 374 09:42:50 -796.623770 10.623373 BFGS: 375 09:42:50 -797.044221 10.766474 BFGS: 376 09:42:51 -797.441114 10.947589 BFGS: 377 09:42:51 -797.816254 11.154464 BFGS: 378 09:42:51 -798.171874 11.401296 BFGS: 379 09:42:51 -798.510313 11.673329 BFGS: 380 09:42:51 -798.834469 11.973315 BFGS: 381 09:42:52 -799.147737 12.291551 BFGS: 382 09:42:52 -799.454131 12.628253 BFGS: 383 09:42:52 -799.757766 12.974499 BFGS: 384 09:42:52 -800.063250 13.323302 BFGS: 385 09:42:52 -800.374842 13.675808 BFGS: 386 09:42:52 -800.695745 14.014038 BFGS: 387 09:42:52 -801.029442 14.346094 BFGS: 388 09:42:52 -801.378348 14.657580 BFGS: 389 09:42:53 -801.743595 14.948141 BFGS: 390 09:42:53 -802.126737 15.211382 BFGS: 391 09:42:53 -802.528418 15.451143 BFGS: 392 09:42:53 -802.948997 15.656372 BFGS: 393 09:42:53 -803.388072 15.839648 BFGS: 394 09:42:53 -803.845324 15.979057 BFGS: 395 09:42:53 -804.319690 16.098943 BFGS: 396 09:42:53 -804.812182 16.169433 BFGS: 397 09:42:54 -805.320161 16.225928 BFGS: 398 09:42:54 -805.844519 16.224472 BFGS: 399 09:42:54 -806.381763 16.222581 BFGS: 400 09:42:54 -806.932012 16.145645 BFGS: 401 09:42:54 -807.437135 16.098786 BFGS: 402 09:42:55 -807.895621 15.974432 BFGS: 403 09:42:55 -808.327413 15.911467 BFGS: 404 09:42:55 -808.726509 15.765180 BFGS: 405 09:42:55 -809.110945 15.687701 BFGS: 406 09:42:55 -809.473289 15.541595 BFGS: 407 09:42:56 -809.827238 15.447950 BFGS: 408 09:42:56 -810.167684 15.316199 BFGS: 409 09:42:56 -810.502114 15.212426 BFGS: 410 09:42:56 -810.827917 15.092427 BFGS: 411 09:42:56 -811.148303 14.984460 BFGS: 412 09:42:57 -811.461338 14.868307 BFGS: 413 09:42:57 -811.768462 14.756253 BFGS: 414 09:42:57 -812.068460 14.636822 BFGS: 415 09:42:57 -812.361665 14.518769 BFGS: 416 09:42:58 -812.647640 14.392519 BFGS: 417 09:42:58 -812.926559 14.262120 BFGS: 418 09:42:58 -813.198395 14.125412 BFGS: 419 09:42:58 -813.463927 13.977663 BFGS: 420 09:42:59 -813.722906 13.824794 BFGS: 421 09:42:59 -813.976455 13.659197 BFGS: 422 09:42:59 -814.224778 13.483797 BFGS: 423 09:42:59 -814.468555 13.296867 BFGS: 424 09:43:00 -814.707709 13.098961 BFGS: 425 09:43:00 -814.942877 12.889503 BFGS: 426 09:43:00 -815.174334 12.666000 BFGS: 427 09:43:00 -815.402200 12.431690 BFGS: 428 09:43:00 -815.626887 12.182652 BFGS: 429 09:43:01 -815.848853 11.920402 BFGS: 430 09:43:01 -816.067906 11.646179 BFGS: 431 09:43:01 -816.284851 11.358867 BFGS: 432 09:43:02 -816.499996 11.062339 BFGS: 433 09:43:02 -816.713767 10.759485 BFGS: 434 09:43:02 -816.928114 10.454337 BFGS: 435 09:43:02 -817.145286 10.156540 BFGS: 436 09:43:03 -817.368862 9.872312 BFGS: 437 09:43:03 -817.601665 9.618635 BFGS: 438 09:43:03 -817.847399 9.407000 BFGS: 439 09:43:03 -818.106168 9.258339 BFGS: 440 09:43:03 -818.376718 9.184503 BFGS: 441 09:43:04 -818.654397 9.189673 BFGS: 442 09:43:04 -818.934432 9.277444 BFGS: 443 09:43:04 -819.210845 9.451569 BFGS: 444 09:43:04 -819.479152 9.708634 BFGS: 445 09:43:04 -819.740061 10.064965 BFGS: 446 09:43:05 -820.004965 10.509098 BFGS: 447 09:43:05 -820.301912 11.045479 BFGS: 448 09:43:05 -820.632225 11.296293 BFGS: 449 09:43:05 -820.985515 11.261197 BFGS: 450 09:43:06 -821.304612 10.747384 BFGS: 451 09:43:06 -821.567630 10.245997 BFGS: 452 09:43:06 -821.776425 9.616550 BFGS: 453 09:43:06 -821.947053 9.156956 BFGS: 454 09:43:07 -822.097851 8.701103 BFGS: 455 09:43:07 -822.236599 8.301611 BFGS: 456 09:43:07 -822.364681 7.913671 BFGS: 457 09:43:07 -822.483720 7.546973 BFGS: 458 09:43:07 -822.593466 7.191346 BFGS: 459 09:43:08 -822.694801 6.842392 BFGS: 460 09:43:08 -822.788236 6.498269 BFGS: 461 09:43:08 -822.875511 6.155316 BFGS: 462 09:43:08 -822.959482 5.812645 BFGS: 463 09:43:09 -823.046417 5.461454 BFGS: 464 09:43:09 -823.149067 5.092134 BFGS: 465 09:43:09 -823.288443 4.715434 BFGS: 466 09:43:09 -823.480480 4.579014 BFGS: 467 09:43:09 -823.754347 4.647485 BFGS: 468 09:43:10 -823.920081 4.562944 BFGS: 469 09:43:10 -824.080088 4.458666 BFGS: 470 09:43:10 -824.248145 4.496674 BFGS: 471 09:43:10 -824.428177 4.480386 BFGS: 472 09:43:11 -824.628399 4.399919 BFGS: 473 09:43:11 -824.793385 4.265791 BFGS: 474 09:43:11 -824.939535 4.111358 BFGS: 475 09:43:11 -825.075843 4.160957 BFGS: 476 09:43:11 -825.203325 4.138489 BFGS: 477 09:43:12 -825.316978 4.071009 BFGS: 478 09:43:12 -825.382613 3.906984 BFGS: 479 09:43:12 -825.441419 3.823589 BFGS: 480 09:43:12 -825.505270 4.234829 BFGS: 481 09:43:12 -825.559600 4.630476 BFGS: 482 09:43:13 -825.623460 5.071082 BFGS: 483 09:43:13 -825.686850 5.268024 BFGS: 484 09:43:13 -825.750316 5.293689 BFGS: 485 09:43:13 -825.803365 5.206995 BFGS: 486 09:43:14 -825.853417 5.073907 BFGS: 487 09:43:14 -825.904240 4.920989 BFGS: 488 09:43:14 -825.960792 4.747860 BFGS: 489 09:43:14 -826.025710 4.566434 BFGS: 490 09:43:14 -826.100866 4.377929 BFGS: 491 09:43:15 -826.191489 4.180343 BFGS: 492 09:43:15 -826.292704 3.992230 BFGS: 493 09:43:15 -826.397025 3.828647 BFGS: 494 09:43:15 -826.493629 3.691980 BFGS: 495 09:43:16 -826.577490 3.588113 BFGS: 496 09:43:16 -826.649068 3.497805 BFGS: 497 09:43:16 -826.713723 3.412232 BFGS: 498 09:43:16 -826.774998 3.328899 BFGS: 499 09:43:17 -826.833807 3.250980 BFGS: 500 09:43:17 -826.892236 3.178231 BFGS: 501 09:43:17 -826.954582 3.165622 BFGS: 502 09:43:17 -827.051896 2.820693 BFGS: 503 09:43:18 -827.148671 2.567925 BFGS: 504 09:43:18 -827.252217 2.399143 BFGS: 505 09:43:18 -827.363472 2.245892 BFGS: 506 09:43:18 -827.482621 2.105913 BFGS: 507 09:43:19 -827.608133 1.968251 BFGS: 508 09:43:19 -827.739400 1.836103 BFGS: 509 09:43:19 -827.874328 1.749173 BFGS: 510 09:43:19 -828.011537 1.711375 BFGS: 511 09:43:20 -828.148817 1.657958 BFGS: 512 09:43:20 -828.284947 1.613449 BFGS: 513 09:43:20 -828.417990 1.549534 BFGS: 514 09:43:20 -828.548795 1.514576 BFGS: 515 09:43:21 -828.673304 1.430247 BFGS: 516 09:43:21 -828.795518 1.526788 BFGS: 517 09:43:21 -828.909712 1.594839 BFGS: 518 09:43:21 -829.019927 1.717886 BFGS: 519 09:43:21 -829.122335 1.769247 BFGS: 520 09:43:22 -829.219637 1.861340 BFGS: 521 09:43:22 -829.310002 1.890132 BFGS: 522 09:43:22 -829.395213 1.951359 BFGS: 523 09:43:22 -829.474628 1.948126 BFGS: 524 09:43:23 -829.549553 1.984931 BFGS: 525 09:43:23 -829.619757 1.951552 BFGS: 526 09:43:23 -829.686223 1.958319 BFGS: 527 09:43:23 -829.748858 1.901210 BFGS: 528 09:43:23 -829.808511 1.870842 BFGS: 529 09:43:24 -829.864884 1.806722 BFGS: 530 09:43:24 -829.918353 1.739811 BFGS: 531 09:43:24 -829.968938 1.652840 BFGS: 532 09:43:24 -830.016722 1.556070 BFGS: 533 09:43:24 -830.061581 1.453628 BFGS: 534 09:43:25 -830.103405 1.334626 BFGS: 535 09:43:25 -830.142120 1.217089 BFGS: 536 09:43:25 -830.177270 1.076091 BFGS: 537 09:43:25 -830.208623 1.064928 BFGS: 538 09:43:26 -830.235873 1.050762 BFGS: 539 09:43:26 -830.258935 1.044313 BFGS: 540 09:43:26 -830.277876 1.020477 BFGS: 541 09:43:26 -830.293284 1.015387 BFGS: 542 09:43:26 -830.306649 0.978543 BFGS: 543 09:43:26 -830.320014 0.990200 BFGS: 544 09:43:26 -830.336384 1.014860 BFGS: 545 09:43:27 -830.361831 1.159654 BFGS: 546 09:43:27 -830.396310 1.148637 BFGS: 547 09:43:27 -830.429153 1.012110 BFGS: 548 09:43:27 -830.448237 1.004918 BFGS: 549 09:43:27 -830.465033 1.078190 BFGS: 550 09:43:28 -830.483727 1.042580 BFGS: 551 09:43:28 -830.516116 1.026363 BFGS: 552 09:43:28 -830.546461 1.028446 BFGS: 553 09:43:28 -830.573726 1.120140 BFGS: 554 09:43:28 -830.601724 1.213913 BFGS: 555 09:43:29 -830.630093 1.361832 BFGS: 556 09:43:29 -830.656314 1.452418 BFGS: 557 09:43:29 -830.676553 1.498302 BFGS: 558 09:43:29 -830.690663 1.513248 BFGS: 559 09:43:29 -830.700025 1.494874 BFGS: 560 09:43:30 -830.705751 1.493505 BFGS: 561 09:43:30 -830.708732 1.461172 BFGS: 562 09:43:30 -830.710768 1.445287 BFGS: 563 09:43:30 -830.712745 1.415174 BFGS: 564 09:43:30 -830.714560 1.387781 BFGS: 565 09:43:31 -830.716819 1.357383 BFGS: 566 09:43:31 -830.720555 1.323660 BFGS: 567 09:43:31 -830.727632 1.291030 BFGS: 568 09:43:31 -830.740570 1.280149 BFGS: 569 09:43:32 -830.762326 1.284596 BFGS: 570 09:43:32 -830.792510 1.259562 BFGS: 571 09:43:32 -830.824104 1.093664 BFGS: 572 09:43:32 -830.858074 0.747535 BFGS: 573 09:43:33 -830.878511 0.596429 BFGS: 574 09:43:33 -830.887451 0.287197 BFGS: 575 09:43:33 -830.889858 0.161775 BFGS: 576 09:43:33 -830.890799 0.189790 BFGS: 577 09:43:34 -830.891441 0.181135 BFGS: 578 09:43:34 -830.892171 0.184594 BFGS: 579 09:43:34 -830.892900 0.186553 BFGS: 580 09:43:34 -830.893914 0.169106 BFGS: 581 09:43:35 -830.895077 0.163806 BFGS: 582 09:43:35 -830.896249 0.133773 BFGS: 583 09:43:35 -830.896958 0.084636 BFGS: 584 09:43:35 -830.897212 0.040536 BFGS: 585 09:43:35 -830.897273 0.017556 BFGS: 586 09:43:35 -830.897287 0.005924 BFGS: 587 09:43:36 -830.897291 0.002107 BFGS: 588 09:43:36 -830.897291 0.000645 BFGS: 589 09:43:36 -830.897291 0.000128 BFGS: 590 09:43:36 -830.897291 0.000065 BFGS: 591 09:43:36 -830.897291 0.000043 BFGS: 592 09:43:37 -830.897291 0.000019 BFGS: 593 09:43:37 -830.897291 0.000010 BFGS: 594 09:43:37 -830.897291 0.000003 BFGS: 595 09:43:37 -830.897291 0.000001 BFGS: 596 09:43:38 -830.897291 0.000000 BFGS: 597 09:43:38 -830.897291 0.000000 BFGS: 598 09:43:38 -830.897291 0.000000 BFGS: 599 09:43:38 -830.897291 0.000000 BFGS: 600 09:43:38 -830.897291 0.000000 BFGS: 601 09:43:39 -830.897291 0.000000 Minimization converged after 601 steps. Maximum force component: 7.799705486051482e-09 eV/Angstrom Maximum stress component: 2.0356471025935303e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.33596605 0.04241758 0.9726522 ] [0.66403395 0.54241758 0.5273478 ] [0.66403395 0.95758242 0.0273478 ] [0.33596605 0.45758242 0.4726522 ] [0.57035869 0.20625465 0.78068736] [0.42964131 0.70625465 0.71931264] [0.42964131 0.79374535 0.21931264] [0.57035869 0.29374535 0.28068736] [0.78795277 0.51405449 0.82365611] [0.21204723 0.01405449 0.67634389] [0.21204723 0.48594551 0.17634389] [0.78795277 0.98594551 0.32365611] [0.02491947 0.79112697 0.86003004] [0.97508053 0.29112697 0.63996996] [0.97508053 0.20887303 0.13996996] [0.02491947 0.70887303 0.36003004] [0.19820365 0.42417816 0.94903992] [0.80179635 0.92417816 0.55096008] [0.80179635 0.57582184 0.05096008] [0.19820365 0.07582184 0.44903992] [0.17191686 0.11269346 0.07280822] [0.82808314 0.61269346 0.42719178] [0.82808314 0.88730654 0.92719178] [0.17191686 0.38730654 0.57280822] [0.81971553 0.16886637 0.73976211] [0.18028447 0.66886637 0.76023789] [0.18028447 0.83113363 0.26023789] [0.81971553 0.33113363 0.23976211] [0.55568042 0.839226 0.59761061] [0.44431958 0.339226 0.90238939] [0.44431958 0.160774 0.40238939] [0.55568042 0.660774 0.09761061]] cellpar = Cell([[7.887691143801117, -5.417323858306559e-18, 1.8338210525517165], [-3.674069830379761e-17, 5.715298462500898, 9.760525395337737e-17], [-9.609406395574567, 6.705993206335402e-17, 4.51002446176289]]) forces = [[-7.79970549e-09 1.42043716e-09 -3.74351115e-09] [ 7.79970549e-09 1.42043716e-09 3.74351115e-09] [ 7.79970549e-09 -1.42043716e-09 3.74351115e-09] [-7.79970549e-09 -1.42043716e-09 -3.74351115e-09] [-5.81523720e-09 1.56938778e-09 1.70063565e-09] [ 5.81523720e-09 1.56938778e-09 -1.70063565e-09] [ 5.81523720e-09 -1.56938778e-09 -1.70063565e-09] [-5.81523720e-09 -1.56938778e-09 1.70063565e-09] [-1.36021725e-10 2.43060157e-09 5.72796034e-09] [ 1.36021725e-10 2.43060157e-09 -5.72796034e-09] [ 1.36021725e-10 -2.43060157e-09 -5.72796034e-09] [-1.36021725e-10 -2.43060157e-09 5.72796034e-09] [-3.56835338e-09 7.03220359e-09 -1.03525119e-09] [ 3.56835338e-09 7.03220359e-09 1.03525119e-09] [ 3.56835338e-09 -7.03220359e-09 1.03525119e-09] [-3.56835338e-09 -7.03220359e-09 -1.03525119e-09] [ 3.25558709e-09 -7.00181742e-09 2.12696303e-10] [-3.25558709e-09 -7.00181742e-09 -2.12696303e-10] [-3.25558709e-09 7.00181742e-09 -2.12696303e-10] [ 3.25558709e-09 7.00181742e-09 2.12696303e-10] [-5.13088359e-09 2.47209280e-09 1.86262811e-09] [ 5.13088359e-09 2.47209280e-09 -1.86262811e-09] [ 5.13088359e-09 -2.47209280e-09 -1.86262811e-09] [-5.13088359e-09 -2.47209280e-09 1.86262811e-09] [ 4.58675437e-09 3.33306679e-09 5.17885051e-09] [-4.58675437e-09 3.33306679e-09 -5.17885051e-09] [-4.58675437e-09 -3.33306679e-09 -5.17885051e-09] [ 4.58675437e-09 -3.33306679e-09 5.17885051e-09] [-7.61344778e-09 1.12867565e-10 -3.26367482e-09] [ 7.61344778e-09 1.12867565e-10 3.26367482e-09] [ 7.61344778e-09 -1.12867565e-10 3.26367482e-09] [-7.61344778e-09 -1.12867565e-10 -3.26367482e-09]] stress = [ 2.03564710e-10 -1.48558349e-10 9.27744273e-11 6.36164727e-28 5.80520072e-11 1.55328064e-27] energy per atom = -25.965540343055547 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.63847071 0.54844893 0.29622148] [0.55159558 0.37973276 0.37539842] [0.69637319 0.35691099 0.51255835] [0.79184407 0.03309186 0.69442095] [0.09109822 0.30385836 0.4710787 ] [0.11399494 0.30007562 0.315956 ] [0.03337717 0.49385843 0.25594572] [0.87344982 0.29614913 0.99290294]] spacegroup = 14 cell = [[9.3092, 0, 0], [0, 10.7819, 0], [-1.5388357485171, 0, 14.953026735049]] ========================================= Step Time Energy fmax BFGS: 0 09:43:41 -148.117550 3.079586 BFGS: 1 09:43:41 -149.845743 2.872988 BFGS: 2 09:43:41 -150.665857 3.309867 BFGS: 3 09:43:41 -151.413558 3.564497 BFGS: 4 09:43:41 -152.166644 3.781817 BFGS: 5 09:43:41 -152.924262 3.988931 BFGS: 6 09:43:41 -153.683776 4.200073 BFGS: 7 09:43:41 -154.442810 4.412209 BFGS: 8 09:43:41 -155.199326 4.630552 BFGS: 9 09:43:42 -155.950476 4.852038 BFGS: 10 09:43:42 -156.693360 5.077484 BFGS: 11 09:43:42 -157.423070 5.304119 BFGS: 12 09:43:42 -158.148850 5.530160 BFGS: 13 09:43:42 -158.872065 5.754061 BFGS: 14 09:43:42 -159.594315 5.974121 BFGS: 15 09:43:42 -160.319496 6.192912 BFGS: 16 09:43:42 -161.051511 6.406696 BFGS: 17 09:43:42 -161.797193 6.613962 BFGS: 18 09:43:42 -162.563423 6.810051 BFGS: 19 09:43:42 -163.361573 7.001980 BFGS: 20 09:43:42 -164.206079 7.185518 BFGS: 21 09:43:42 -165.116267 7.354473 BFGS: 22 09:43:42 -166.118740 7.512824 BFGS: 23 09:43:42 -167.250023 7.656088 BFGS: 24 09:43:42 -168.556656 7.777969 BFGS: 25 09:43:42 -170.094199 7.875976 BFGS: 26 09:43:42 -171.916370 7.941120 BFGS: 27 09:43:42 -174.053673 7.955688 BFGS: 28 09:43:42 -176.482712 7.893265 BFGS: 29 09:43:42 -179.110306 7.736654 BFGS: 30 09:43:42 -181.565142 7.350350 BFGS: 31 09:43:42 -183.187944 6.757854 BFGS: 32 09:43:42 -184.603931 6.685492 BFGS: 33 09:43:42 -185.946715 6.804407 BFGS: 34 09:43:42 -187.277857 7.524785 BFGS: 35 09:43:42 -188.612156 8.256917 BFGS: 36 09:43:42 -189.965628 8.933362 BFGS: 37 09:43:42 -191.353102 9.553153 BFGS: 38 09:43:42 -192.791629 10.109121 BFGS: 39 09:43:42 -194.299454 10.599757 BFGS: 40 09:43:42 -195.899758 11.017895 BFGS: 41 09:43:42 -197.620197 11.362457 BFGS: 42 09:43:42 -199.493309 11.629512 BFGS: 43 09:43:43 -201.556774 11.826924 BFGS: 44 09:43:43 -203.854176 11.960847 BFGS: 45 09:43:43 -206.433774 12.049833 BFGS: 46 09:43:43 -209.339037 12.113024 BFGS: 47 09:43:43 -212.614478 12.166234 BFGS: 48 09:43:43 -216.207343 12.226533 BFGS: 49 09:43:43 -220.033467 12.295409 BFGS: 50 09:43:43 -224.036454 12.363687 BFGS: 51 09:43:43 -228.111154 12.406906 BFGS: 52 09:43:43 -232.136779 12.410082 BFGS: 53 09:43:43 -236.059641 12.392375 BFGS: 54 09:43:43 -239.998962 12.367753 BFGS: 55 09:43:43 -244.007359 12.286551 BFGS: 56 09:43:43 -248.059544 12.103359 BFGS: 57 09:43:43 -252.217404 11.703047 BFGS: 58 09:43:43 -256.074899 11.119861 BFGS: 59 09:43:43 -259.608366 9.900065 BFGS: 60 09:43:43 -262.570817 8.920121 BFGS: 61 09:43:43 -265.195089 8.482061 BFGS: 62 09:43:43 -267.576012 8.066644 BFGS: 63 09:43:43 -269.864543 7.717864 BFGS: 64 09:43:43 -272.022624 7.352141 BFGS: 65 09:43:43 -274.150940 7.055679 BFGS: 66 09:43:43 -276.095350 6.912064 BFGS: 67 09:43:43 -278.043222 6.725234 BFGS: 68 09:43:43 -279.800154 6.678470 BFGS: 69 09:43:43 -281.537987 7.032487 BFGS: 70 09:43:43 -283.179318 7.378779 BFGS: 71 09:43:43 -284.820029 7.646372 BFGS: 72 09:43:43 -286.408556 7.896809 BFGS: 73 09:43:43 -288.010811 8.113999 BFGS: 74 09:43:43 -289.581049 8.348222 BFGS: 75 09:43:43 -291.162915 8.554537 BFGS: 76 09:43:43 -292.751356 8.819791 BFGS: 77 09:43:43 -294.320698 9.027717 BFGS: 78 09:43:43 -295.817203 9.312802 BFGS: 79 09:43:43 -297.249725 9.437574 BFGS: 80 09:43:43 -298.621346 9.692736 BFGS: 81 09:43:43 -299.922401 9.630934 BFGS: 82 09:43:43 -301.201766 9.753499 BFGS: 83 09:43:43 -302.463299 9.558230 BFGS: 84 09:43:43 -303.743265 9.544065 BFGS: 85 09:43:43 -305.018046 9.280789 BFGS: 86 09:43:43 -306.296914 9.214027 BFGS: 87 09:43:43 -307.543748 8.916876 BFGS: 88 09:43:43 -308.774160 8.780377 BFGS: 89 09:43:43 -309.963732 8.533086 BFGS: 90 09:43:43 -311.126570 8.329518 BFGS: 91 09:43:43 -312.261286 8.120592 BFGS: 92 09:43:43 -313.378194 7.921171 BFGS: 93 09:43:43 -314.481327 7.736954 BFGS: 94 09:43:43 -315.575212 7.557592 BFGS: 95 09:43:43 -316.660247 7.388866 BFGS: 96 09:43:43 -317.735639 7.226637 BFGS: 97 09:43:43 -318.799605 7.061787 BFGS: 98 09:43:43 -319.849115 6.897300 BFGS: 99 09:43:43 -320.880888 6.732044 BFGS: 100 09:43:43 -321.890418 6.559280 BFGS: 101 09:43:43 -322.871901 6.380956 BFGS: 102 09:43:44 -323.821519 6.475205 BFGS: 103 09:43:44 -324.735451 6.576286 BFGS: 104 09:43:44 -325.613990 6.682194 BFGS: 105 09:43:44 -326.460162 6.794264 BFGS: 106 09:43:44 -327.280641 6.912626 BFGS: 107 09:43:44 -328.083864 7.036332 BFGS: 108 09:43:44 -328.878813 7.163657 BFGS: 109 09:43:44 -329.674865 7.295053 BFGS: 110 09:43:44 -330.476866 7.429261 BFGS: 111 09:43:44 -331.288245 7.568618 BFGS: 112 09:43:44 -332.105655 7.717330 BFGS: 113 09:43:44 -333.011346 7.923877 BFGS: 114 09:43:44 -334.018806 8.151543 BFGS: 115 09:43:44 -335.208010 8.357840 BFGS: 116 09:43:44 -336.603711 8.535510 BFGS: 117 09:43:44 -338.255278 8.697834 BFGS: 118 09:43:44 -340.160211 8.952197 BFGS: 119 09:43:44 -342.307710 9.191492 BFGS: 120 09:43:44 -344.618215 9.402655 BFGS: 121 09:43:44 -346.950991 9.545529 BFGS: 122 09:43:44 -349.130682 9.598558 BFGS: 123 09:43:44 -351.035711 9.592113 BFGS: 124 09:43:44 -352.643271 9.556198 BFGS: 125 09:43:44 -354.039178 9.520201 BFGS: 126 09:43:44 -355.311340 9.494674 BFGS: 127 09:43:44 -356.506312 9.461629 BFGS: 128 09:43:44 -357.639143 9.423105 BFGS: 129 09:43:44 -358.714561 9.367798 BFGS: 130 09:43:44 -359.733922 9.297690 BFGS: 131 09:43:44 -360.702393 9.217912 BFGS: 132 09:43:44 -361.624863 9.131307 BFGS: 133 09:43:44 -362.505812 9.040298 BFGS: 134 09:43:44 -363.350471 8.944800 BFGS: 135 09:43:44 -364.163281 8.846090 BFGS: 136 09:43:44 -364.948395 8.746277 BFGS: 137 09:43:44 -365.707792 8.643961 BFGS: 138 09:43:45 -366.444722 8.538698 BFGS: 139 09:43:45 -367.161921 8.432009 BFGS: 140 09:43:45 -367.861796 8.323040 BFGS: 141 09:43:45 -368.545791 8.209476 BFGS: 142 09:43:45 -369.214525 8.092674 BFGS: 143 09:43:45 -369.869927 7.972336 BFGS: 144 09:43:45 -370.512576 7.847760 BFGS: 145 09:43:45 -371.142825 7.718725 BFGS: 146 09:43:45 -371.760292 7.588836 BFGS: 147 09:43:45 -372.363969 7.452650 BFGS: 148 09:43:45 -372.953081 7.312611 BFGS: 149 09:43:45 -373.525371 7.170428 BFGS: 150 09:43:45 -374.080112 7.123138 BFGS: 151 09:43:45 -374.616447 7.082230 BFGS: 152 09:43:45 -375.133736 7.042190 BFGS: 153 09:43:45 -375.632384 7.000291 BFGS: 154 09:43:45 -376.113269 6.963187 BFGS: 155 09:43:45 -376.577946 6.926741 BFGS: 156 09:43:45 -377.028458 6.893547 BFGS: 157 09:43:45 -377.467279 6.864458 BFGS: 158 09:43:45 -377.896313 6.841026 BFGS: 159 09:43:46 -378.317710 6.821534 BFGS: 160 09:43:46 -378.733246 6.805581 BFGS: 161 09:43:46 -379.144776 6.797814 BFGS: 162 09:43:46 -379.553385 6.790731 BFGS: 163 09:43:46 -379.960224 6.786423 BFGS: 164 09:43:46 -380.366289 6.785456 BFGS: 165 09:43:46 -380.772413 6.786586 BFGS: 166 09:43:46 -381.178869 6.786727 BFGS: 167 09:43:46 -381.586480 6.787978 BFGS: 168 09:43:46 -381.995413 6.790795 BFGS: 169 09:43:46 -382.405706 6.793017 BFGS: 170 09:43:46 -382.817263 6.794986 BFGS: 171 09:43:46 -383.229257 6.795708 BFGS: 172 09:43:46 -383.642573 6.799887 BFGS: 173 09:43:46 -384.058311 6.800452 BFGS: 174 09:43:46 -384.476310 6.804148 BFGS: 175 09:43:46 -384.898068 6.805338 BFGS: 176 09:43:46 -385.323136 6.806940 BFGS: 177 09:43:47 -385.752782 6.811629 BFGS: 178 09:43:47 -386.187303 6.818265 BFGS: 179 09:43:47 -386.627745 6.822732 BFGS: 180 09:43:47 -387.074425 6.832602 BFGS: 181 09:43:47 -387.528515 6.840016 BFGS: 182 09:43:47 -387.990444 6.847942 BFGS: 183 09:43:47 -388.460892 6.858774 BFGS: 184 09:43:47 -388.940956 6.876098 BFGS: 185 09:43:47 -389.431252 6.888103 BFGS: 186 09:43:47 -389.932710 6.905237 BFGS: 187 09:43:47 -390.446108 6.927185 BFGS: 188 09:43:47 -390.972912 6.947409 BFGS: 189 09:43:47 -391.514116 6.969908 BFGS: 190 09:43:47 -392.071039 6.993183 BFGS: 191 09:43:48 -392.644335 7.020577 BFGS: 192 09:43:48 -393.235668 7.053367 BFGS: 193 09:43:48 -393.845152 7.083637 BFGS: 194 09:43:48 -394.475136 7.119122 BFGS: 195 09:43:48 -395.125974 7.158344 BFGS: 196 09:43:48 -395.799720 7.198305 BFGS: 197 09:43:48 -396.496940 7.239619 BFGS: 198 09:43:48 -397.220681 7.294240 BFGS: 199 09:43:48 -397.969674 7.341219 BFGS: 200 09:43:48 -398.749768 7.407770 BFGS: 201 09:43:48 -399.553087 7.425194 BFGS: 202 09:43:49 -400.349506 7.427364 BFGS: 203 09:43:49 -401.203512 7.499870 BFGS: 204 09:43:49 -402.089116 7.568928 BFGS: 205 09:43:49 -403.007893 7.644708 BFGS: 206 09:43:49 -403.960208 7.733793 BFGS: 207 09:43:49 -404.944943 7.820071 BFGS: 208 09:43:49 -405.964047 7.915558 BFGS: 209 09:43:49 -407.017507 8.016127 BFGS: 210 09:43:49 -408.106500 8.120833 BFGS: 211 09:43:49 -409.231015 8.237808 BFGS: 212 09:43:49 -410.390282 8.357305 BFGS: 213 09:43:49 -411.585698 8.485939 BFGS: 214 09:43:50 -412.817518 8.627200 BFGS: 215 09:43:50 -414.084995 8.775129 BFGS: 216 09:43:50 -415.387600 8.931418 BFGS: 217 09:43:50 -416.724962 9.095435 BFGS: 218 09:43:50 -418.096214 9.267200 BFGS: 219 09:43:50 -419.500194 9.449072 BFGS: 220 09:43:50 -420.933526 9.635844 BFGS: 221 09:43:50 -422.395943 9.826054 BFGS: 222 09:43:50 -423.884011 10.025241 BFGS: 223 09:43:50 -425.394268 10.223886 BFGS: 224 09:43:50 -426.924737 10.423481 BFGS: 225 09:43:50 -428.472371 10.616992 BFGS: 226 09:43:51 -430.036401 10.817133 BFGS: 227 09:43:51 -431.611869 11.007272 BFGS: 228 09:43:51 -433.199792 11.187721 BFGS: 229 09:43:51 -434.800549 11.364580 BFGS: 230 09:43:51 -436.413368 11.532153 BFGS: 231 09:43:51 -438.037315 11.689073 BFGS: 232 09:43:51 -439.672017 11.830824 BFGS: 233 09:43:51 -441.318262 11.962394 BFGS: 234 09:43:51 -442.975895 12.075366 BFGS: 235 09:43:51 -444.645078 12.176146 BFGS: 236 09:43:51 -446.324328 12.252190 BFGS: 237 09:43:51 -448.017674 12.313040 BFGS: 238 09:43:51 -449.724454 12.337857 BFGS: 239 09:43:51 -451.450136 12.341065 BFGS: 240 09:43:51 -453.198673 12.318435 BFGS: 241 09:43:51 -454.979489 12.262124 BFGS: 242 09:43:51 -456.815659 12.184823 BFGS: 243 09:43:51 -458.739565 12.093867 BFGS: 244 09:43:51 -460.778836 11.996531 BFGS: 245 09:43:51 -462.949207 11.910423 BFGS: 246 09:43:51 -465.239434 11.842393 BFGS: 247 09:43:51 -467.627576 11.788877 BFGS: 248 09:43:51 -470.094933 11.743222 BFGS: 249 09:43:51 -472.557816 11.709186 BFGS: 250 09:43:52 -475.022187 11.677248 BFGS: 251 09:43:52 -477.483972 11.650003 BFGS: 252 09:43:52 -479.953665 11.632611 BFGS: 253 09:43:52 -482.433337 11.613394 BFGS: 254 09:43:52 -484.923246 11.608383 BFGS: 255 09:43:52 -487.438650 11.595094 BFGS: 256 09:43:52 -489.964660 11.575270 BFGS: 257 09:43:52 -492.507986 11.559597 BFGS: 258 09:43:52 -495.067513 11.540643 BFGS: 259 09:43:52 -497.640480 11.524147 BFGS: 260 09:43:52 -500.227056 11.494688 BFGS: 261 09:43:52 -502.808501 11.461539 BFGS: 262 09:43:52 -505.400186 11.425610 BFGS: 263 09:43:52 -507.946572 11.385022 BFGS: 264 09:43:52 -510.504581 11.324135 BFGS: 265 09:43:52 -513.056078 11.217682 BFGS: 266 09:43:52 -515.635819 11.052549 BFGS: 267 09:43:52 -518.159803 10.824775 BFGS: 268 09:43:52 -520.584173 10.514181 BFGS: 269 09:43:53 -522.835291 10.174954 BFGS: 270 09:43:53 -524.747374 9.800514 BFGS: 271 09:43:53 -526.632468 9.450140 BFGS: 272 09:43:53 -528.163227 9.085127 BFGS: 273 09:43:53 -529.772103 8.780408 BFGS: 274 09:43:53 -531.157995 8.478695 BFGS: 275 09:43:53 -532.552174 8.228460 BFGS: 276 09:43:53 -533.862398 7.997351 BFGS: 277 09:43:53 -535.154346 7.792327 BFGS: 278 09:43:53 -536.413083 7.602296 BFGS: 279 09:43:53 -537.657241 7.435787 BFGS: 280 09:43:53 -538.885209 7.276067 BFGS: 281 09:43:53 -540.104030 7.130399 BFGS: 282 09:43:53 -541.315867 6.992216 BFGS: 283 09:43:54 -542.521604 6.856968 BFGS: 284 09:43:54 -543.724314 6.720996 BFGS: 285 09:43:54 -544.926130 6.584631 BFGS: 286 09:43:54 -546.125164 6.444061 BFGS: 287 09:43:54 -547.322182 6.306251 BFGS: 288 09:43:54 -548.519225 6.160049 BFGS: 289 09:43:54 -549.715567 6.073348 BFGS: 290 09:43:54 -550.903634 6.153451 BFGS: 291 09:43:54 -552.093244 6.452148 BFGS: 292 09:43:54 -553.273815 6.769134 BFGS: 293 09:43:54 -554.453518 7.103282 BFGS: 294 09:43:55 -555.623669 7.431538 BFGS: 295 09:43:55 -556.792668 7.782379 BFGS: 296 09:43:55 -557.954690 8.123931 BFGS: 297 09:43:55 -559.114373 8.491892 BFGS: 298 09:43:55 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09:44:20 -880.691998 1.624571 BFGS: 618 09:44:20 -880.691998 1.622952 BFGS: 619 09:44:21 -880.691999 1.621346 BFGS: 620 09:44:21 -880.691999 1.620393 BFGS: 621 09:44:21 -880.691999 1.619794 BFGS: 622 09:44:21 -880.691999 1.619616 BFGS: 623 09:44:21 -880.691999 1.619548 BFGS: 624 09:44:21 -880.691999 1.619561 BFGS: 625 09:44:21 -880.691999 1.619582 BFGS: 626 09:44:21 -880.691999 1.619569 BFGS: 627 09:44:21 -880.691999 1.619539 BFGS: 628 09:44:21 -880.691999 1.619522 BFGS: 629 09:44:22 -880.691999 1.619492 BFGS: 630 09:44:22 -880.691999 1.619488 BFGS: 631 09:44:22 -880.691999 1.619484 BFGS: 632 09:44:22 -880.691999 1.619483 BFGS: 633 09:44:22 -880.691999 1.619485 BFGS: 634 09:44:22 -880.691999 1.619491 BFGS: 635 09:44:22 -880.691999 1.619505 BFGS: 636 09:44:22 -880.691999 1.619532 BFGS: 637 09:44:22 -880.691999 1.619582 BFGS: 638 09:44:22 -880.691999 1.619672 BFGS: 639 09:44:22 -880.691999 1.619828 BFGS: 640 09:44:23 -880.691999 1.620095 BFGS: 641 09:44:23 -880.692000 1.620547 BFGS: 642 09:44:23 -880.692002 1.621303 BFGS: 643 09:44:23 -880.692006 1.622559 BFGS: 644 09:44:23 -880.692017 1.624631 BFGS: 645 09:44:23 -880.692046 1.628026 BFGS: 646 09:44:23 -880.692122 1.633538 BFGS: 647 09:44:23 -880.692321 1.642389 BFGS: 648 09:44:23 -880.692841 1.656364 BFGS: 649 09:44:23 -880.694199 1.677806 BFGS: 650 09:44:24 -880.697735 1.709012 BFGS: 651 09:44:24 -880.706860 1.749550 BFGS: 652 09:44:24 -880.729897 1.787599 BFGS: 653 09:44:24 -880.784889 1.777567 BFGS: 654 09:44:24 -880.899244 1.605695 BFGS: 655 09:44:24 -881.073396 1.205764 BFGS: 656 09:44:24 -881.212992 0.853856 BFGS: 657 09:44:24 -881.275284 0.327743 BFGS: 658 09:44:24 -881.284066 0.056659 BFGS: 659 09:44:24 -881.284434 0.013364 BFGS: 660 09:44:24 -881.284455 0.005007 BFGS: 661 09:44:25 -881.284457 0.001809 BFGS: 662 09:44:25 -881.284458 0.000485 BFGS: 663 09:44:25 -881.284458 0.000206 BFGS: 664 09:44:25 -881.284458 0.000073 BFGS: 665 09:44:25 -881.284458 0.000020 BFGS: 666 09:44:25 -881.284458 0.000005 BFGS: 667 09:44:25 -881.284458 0.000001 BFGS: 668 09:44:25 -881.284458 0.000000 BFGS: 669 09:44:25 -881.284458 0.000000 BFGS: 670 09:44:25 -881.284458 0.000000 BFGS: 671 09:44:26 -881.284458 0.000000 BFGS: 672 09:44:26 -881.284458 0.000000 BFGS: 673 09:44:26 -881.284458 0.000000 Minimization converged after 673 steps. Maximum force component: 9.743599966599654e-09 eV/Angstrom Maximum stress component: 4.404938786050948e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.70718239 0.62319826 0.41436478] [0.29281761 0.12319826 0.08563522] [0.29281761 0.37680174 0.58563522] [0.70718239 0.87680174 0.91436478] [0.41781761 0.37680174 0.33563522] [0.58218239 0.87680174 0.16436478] [0.58218239 0.62319826 0.66436478] [0.41781761 0.12319826 0.83563522] [0.79281761 0.37680174 0.58563522] [0.20718239 0.87680174 0.91436478] [0.20718239 0.62319826 0.41436478] [0.79281761 0.12319826 0.08563522] [0.54281761 0.12319826 0.58563522] [0.45718239 0.62319826 0.91436478] [0.45718239 0.87680174 0.41436478] [0.54281761 0.37680174 0.08563522] [0.91781761 0.37680174 0.33563522] [0.08218239 0.87680174 0.16436478] [0.08218239 0.62319826 0.66436478] [0.91781761 0.12319826 0.83563522] [0.66781761 0.12319826 0.33563522] [0.33218239 0.62319826 0.16436478] [0.33218239 0.87680174 0.66436478] [0.66781761 0.37680174 0.83563522] [0.83218239 0.62319826 0.16436478] [0.16781761 0.12319826 0.33563522] [0.16781761 0.37680174 0.83563522] [0.83218239 0.87680174 0.66436478] [0.04281761 0.37680174 0.08563522] [0.95718239 0.87680174 0.41436478] [0.95718239 0.62319826 0.91436478] [0.04281761 0.12319826 0.58563522]] cellpar = Cell([[4.256058697374783, -4.495856081914192e-17, -2.1075754863609184], [-3.3705318548965733e-17, 7.745681219847977, -8.855778806006095e-17], [1.393844178503206, -1.186028167096089e-16, 8.165893835263889]]) forces = [[ 1.59871294e-10 -4.94153387e-10 -5.15362481e-09] [-1.59871294e-10 -4.94153387e-10 5.15362481e-09] [-1.59871294e-10 4.94153387e-10 5.15362481e-09] [ 1.59871294e-10 4.94153387e-10 -5.15362481e-09] [ 6.27268106e-09 -2.33619314e-09 -6.21958739e-09] [-6.27268106e-09 -2.33619314e-09 6.21958739e-09] [-6.27268106e-09 2.33619314e-09 6.21958739e-09] [ 6.27268106e-09 2.33619314e-09 -6.21958739e-09] [ 7.38890535e-09 -1.56640848e-09 -6.98515822e-09] [-7.38890535e-09 -1.56640848e-09 6.98515822e-09] [-7.38890535e-09 1.56640848e-09 6.98515822e-09] [ 7.38890535e-09 1.56640848e-09 -6.98515822e-09] [-2.61416390e-09 -5.70384629e-09 1.53112201e-09] [ 2.61416390e-09 -5.70384629e-09 -1.53112201e-09] [ 2.61416390e-09 5.70384629e-09 -1.53112201e-09] [-2.61416390e-09 5.70384629e-09 1.53112201e-09] [-2.36709699e-09 2.44671206e-09 4.34713216e-09] [ 2.36709699e-09 2.44671206e-09 -4.34713216e-09] [ 2.36709699e-09 -2.44671206e-09 -4.34713216e-09] [-2.36709699e-09 -2.44671206e-09 4.34713216e-09] [ 2.69229579e-09 -2.58846645e-09 9.74359997e-09] [-2.69229579e-09 -2.58846645e-09 -9.74359997e-09] [-2.69229579e-09 2.58846645e-09 -9.74359997e-09] [ 2.69229579e-09 2.58846645e-09 9.74359997e-09] [ 3.38337802e-10 -4.22410878e-09 -1.66252933e-09] [-3.38337802e-10 -4.22410878e-09 1.66252933e-09] [-3.38337802e-10 4.22410878e-09 1.66252933e-09] [ 3.38337802e-10 4.22410878e-09 -1.66252933e-09] [-2.26019962e-09 5.54835210e-09 8.30608861e-09] [ 2.26019962e-09 5.54835210e-09 -8.30608861e-09] [ 2.26019962e-09 -5.54835210e-09 -8.30608861e-09] [-2.26019962e-09 -5.54835210e-09 8.30608861e-09]] stress = [ 4.40493879e-10 2.14214167e-10 -3.15506358e-10 -3.34560792e-27 -2.07705071e-10 -4.84424390e-29] energy per atom = -27.540139300750727 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.67985821 0.7417709 0.99066464] [0.84419428 0.60426485 0.98554965] [0.90928592 0.57966711 0.16253166] [0.7709666 0.44343643 0.24476327] [0.57858885 0.51555115 0.35882385] [0.3759809 0.51352237 0.26541688] [0.35201815 0.67746122 0.18638894] [0.45188427 0.66865851 0.00242384]] spacegroup = 14 cell = [[9.5117, 0, 0], [0, 12.9905, 0], [1.450102776765, 0, 12.281789948815]] ========================================= Step Time Energy fmax BFGS: 0 09:44:28 -148.416061 2.797345 BFGS: 1 09:44:28 -150.172416 2.891404 BFGS: 2 09:44:28 -151.083406 3.309918 BFGS: 3 09:44:28 -151.931652 3.578443 BFGS: 4 09:44:28 -152.781393 3.807666 BFGS: 5 09:44:28 -153.637165 4.023688 BFGS: 6 09:44:29 -154.494384 4.238101 BFGS: 7 09:44:29 -155.351999 4.456017 BFGS: 8 09:44:29 -156.209342 4.676755 BFGS: 9 09:44:29 -157.063096 4.901285 BFGS: 10 09:44:29 -157.910701 5.118971 BFGS: 11 09:44:29 -158.753795 5.328564 BFGS: 12 09:44:29 -159.595915 5.530568 BFGS: 13 09:44:30 -160.440976 5.723492 BFGS: 14 09:44:30 -161.293818 5.909061 BFGS: 15 09:44:30 -162.159670 6.084121 BFGS: 16 09:44:30 -163.044775 6.252560 BFGS: 17 09:44:30 -163.955484 6.412502 BFGS: 18 09:44:30 -164.898401 6.566021 BFGS: 19 09:44:30 -165.880741 6.713972 BFGS: 20 09:44:30 -166.910786 6.860522 BFGS: 21 09:44:30 -167.996643 7.002177 BFGS: 22 09:44:30 -169.147177 7.139275 BFGS: 23 09:44:30 -170.372803 7.275507 BFGS: 24 09:44:30 -171.685325 7.406680 BFGS: 25 09:44:30 -173.099954 7.538345 BFGS: 26 09:44:30 -174.633278 7.666401 BFGS: 27 09:44:30 -176.306547 7.795104 BFGS: 28 09:44:30 -178.145255 7.977852 BFGS: 29 09:44:30 -180.179198 8.170834 BFGS: 30 09:44:30 -182.443605 8.376523 BFGS: 31 09:44:30 -184.927738 8.589540 BFGS: 32 09:44:30 -187.659522 8.810168 BFGS: 33 09:44:30 -190.663055 9.036618 BFGS: 34 09:44:30 -193.955429 9.266168 BFGS: 35 09:44:30 -197.538762 9.492479 BFGS: 36 09:44:30 -201.388697 9.702929 BFGS: 37 09:44:30 -205.441747 9.881148 BFGS: 38 09:44:30 -209.578615 10.005702 BFGS: 39 09:44:31 -213.658873 9.918700 BFGS: 40 09:44:31 -217.248932 9.917662 BFGS: 41 09:44:31 -220.603149 9.900015 BFGS: 42 09:44:31 -223.802411 9.871575 BFGS: 43 09:44:31 -226.880003 9.830806 BFGS: 44 09:44:31 -229.845940 9.774345 BFGS: 45 09:44:31 -232.706720 9.699250 BFGS: 46 09:44:31 -235.471651 9.596480 BFGS: 47 09:44:31 -238.155753 9.468213 BFGS: 48 09:44:31 -240.771910 9.313566 BFGS: 49 09:44:31 -243.331751 9.135482 BFGS: 50 09:44:31 -245.842733 8.975042 BFGS: 51 09:44:31 -248.310292 9.757063 BFGS: 52 09:44:31 -250.737422 10.533122 BFGS: 53 09:44:31 -253.123644 11.287616 BFGS: 54 09:44:31 -255.467684 12.000700 BFGS: 55 09:44:31 -257.761094 12.641719 BFGS: 56 09:44:31 -259.986439 13.179287 BFGS: 57 09:44:31 -262.119119 13.578481 BFGS: 58 09:44:31 -264.134741 13.829799 BFGS: 59 09:44:31 -266.009139 13.941266 BFGS: 60 09:44:32 -267.747632 13.963873 BFGS: 61 09:44:32 -269.379526 13.925435 BFGS: 62 09:44:32 -270.934759 13.878962 BFGS: 63 09:44:32 -272.437881 13.809502 BFGS: 64 09:44:32 -273.905994 13.767291 BFGS: 65 09:44:32 -275.353826 13.674150 BFGS: 66 09:44:32 -276.787551 13.666581 BFGS: 67 09:44:32 -278.218137 13.519645 BFGS: 68 09:44:32 -279.640548 13.522051 BFGS: 69 09:44:32 -281.046627 13.395237 BFGS: 70 09:44:32 -282.445724 13.328535 BFGS: 71 09:44:32 -283.837067 13.223327 BFGS: 72 09:44:32 -285.224539 13.120062 BFGS: 73 09:44:32 -286.609209 13.004959 BFGS: 74 09:44:32 -287.992910 12.878135 BFGS: 75 09:44:32 -289.374800 12.745973 BFGS: 76 09:44:32 -290.757063 12.599544 BFGS: 77 09:44:32 -292.139541 12.450379 BFGS: 78 09:44:32 -293.522769 12.285754 BFGS: 79 09:44:32 -294.906104 12.120934 BFGS: 80 09:44:32 -296.289133 11.933814 BFGS: 81 09:44:33 -297.670884 11.763411 BFGS: 82 09:44:33 -299.053057 11.542993 BFGS: 83 09:44:33 -300.433771 11.387052 BFGS: 84 09:44:33 -301.814789 11.123656 BFGS: 85 09:44:33 -303.194243 10.983896 BFGS: 86 09:44:33 -304.574612 10.714634 BFGS: 87 09:44:33 -305.953309 10.542000 BFGS: 88 09:44:33 -307.334216 10.295159 BFGS: 89 09:44:33 -308.716300 10.093310 BFGS: 90 09:44:33 -310.101210 9.858905 BFGS: 91 09:44:33 -311.489196 9.642844 BFGS: 92 09:44:33 -312.881236 9.414984 BFGS: 93 09:44:33 -314.277810 9.197597 BFGS: 94 09:44:33 -315.676639 8.969794 BFGS: 95 09:44:33 -317.078464 8.751610 BFGS: 96 09:44:33 -318.483059 8.528118 BFGS: 97 09:44:33 -319.888829 8.312545 BFGS: 98 09:44:33 -321.296445 8.090973 BFGS: 99 09:44:33 -322.704567 7.876334 BFGS: 100 09:44:34 -324.113662 7.655912 BFGS: 101 09:44:34 -325.522558 7.443540 BFGS: 102 09:44:34 -326.930400 7.227787 BFGS: 103 09:44:34 -328.336963 7.014020 BFGS: 104 09:44:34 -329.740826 6.801093 BFGS: 105 09:44:34 -331.140366 6.590379 BFGS: 106 09:44:34 -332.535823 6.381473 BFGS: 107 09:44:34 -333.926117 6.189057 BFGS: 108 09:44:34 -335.309525 6.211017 BFGS: 109 09:44:34 -336.684931 6.235413 BFGS: 110 09:44:34 -338.052781 6.253771 BFGS: 111 09:44:34 -339.412279 6.284676 BFGS: 112 09:44:34 -340.763721 6.296455 BFGS: 113 09:44:34 -342.106736 6.342974 BFGS: 114 09:44:34 -343.441424 6.342567 BFGS: 115 09:44:34 -344.771424 6.419571 BFGS: 116 09:44:34 -346.096885 6.417502 BFGS: 117 09:44:34 -347.420494 6.506275 BFGS: 118 09:44:35 -348.745244 6.540961 BFGS: 119 09:44:35 -350.073896 6.627753 BFGS: 120 09:44:35 -351.406568 6.703409 BFGS: 121 09:44:35 -352.744892 6.807406 BFGS: 122 09:44:35 -354.089045 6.917730 BFGS: 123 09:44:35 -355.439326 7.052043 BFGS: 124 09:44:35 -356.794392 7.191670 BFGS: 125 09:44:35 -358.156143 7.358113 BFGS: 126 09:44:35 -359.523802 7.509740 BFGS: 127 09:44:35 -360.899591 7.707884 BFGS: 128 09:44:35 -362.282863 7.846386 BFGS: 129 09:44:35 -363.678987 8.109691 BFGS: 130 09:44:35 -365.078617 8.368138 BFGS: 131 09:44:35 -366.434621 8.647806 BFGS: 132 09:44:35 -367.741477 8.861082 BFGS: 133 09:44:35 -369.001473 9.108587 BFGS: 134 09:44:35 -370.210232 9.275713 BFGS: 135 09:44:36 -371.373585 9.474442 BFGS: 136 09:44:36 -372.492638 9.598777 BFGS: 137 09:44:36 -373.576810 9.748575 BFGS: 138 09:44:36 -374.630039 9.833161 BFGS: 139 09:44:36 -375.662795 9.943900 BFGS: 140 09:44:36 -376.679339 9.992099 BFGS: 141 09:44:36 -377.686932 10.071006 BFGS: 142 09:44:36 -378.688320 10.096739 BFGS: 143 09:44:36 -379.685772 10.145679 BFGS: 144 09:44:36 -380.680852 10.155230 BFGS: 145 09:44:36 -381.673200 10.186050 BFGS: 146 09:44:36 -382.662681 10.189943 BFGS: 147 09:44:36 -383.647616 10.213716 BFGS: 148 09:44:36 -384.627983 10.217316 BFGS: 149 09:44:36 -385.602484 10.242869 BFGS: 150 09:44:36 -386.570795 10.249805 BFGS: 151 09:44:36 -387.531360 10.282487 BFGS: 152 09:44:37 -388.485243 10.295302 BFGS: 153 09:44:37 -389.430883 10.333978 BFGS: 154 09:44:37 -390.370740 10.356843 BFGS: 155 09:44:37 -391.303363 10.402085 BFGS: 156 09:44:37 -392.230825 10.426913 BFGS: 157 09:44:37 -393.152425 10.475756 BFGS: 158 09:44:37 -394.070111 10.502172 BFGS: 159 09:44:37 -394.983255 10.550892 BFGS: 160 09:44:37 -395.895120 10.582334 BFGS: 161 09:44:37 -396.804148 10.625847 BFGS: 162 09:44:37 -397.712521 10.657265 BFGS: 163 09:44:37 -398.619338 10.698753 BFGS: 164 09:44:37 -399.525537 10.890717 BFGS: 165 09:44:37 -400.430501 11.203287 BFGS: 166 09:44:37 -401.334844 11.500256 BFGS: 167 09:44:37 -402.237595 11.788879 BFGS: 168 09:44:38 -403.139666 12.062784 BFGS: 169 09:44:38 -404.040503 12.327976 BFGS: 170 09:44:38 -404.941428 12.577273 BFGS: 171 09:44:38 -405.841132 12.817521 BFGS: 172 09:44:38 -406.740737 13.041473 BFGS: 173 09:44:38 -407.639009 13.255060 BFGS: 174 09:44:38 -408.536856 13.457295 BFGS: 175 09:44:38 -409.434929 13.643039 BFGS: 176 09:44:38 -410.332151 13.820759 BFGS: 177 09:44:38 -411.229762 13.982211 BFGS: 178 09:44:38 -412.127466 14.134423 BFGS: 179 09:44:38 -413.026552 14.271340 BFGS: 180 09:44:38 -413.925448 14.399877 BFGS: 181 09:44:38 -414.825736 14.516087 BFGS: 182 09:44:38 -415.726880 14.621272 BFGS: 183 09:44:38 -416.628794 14.715785 BFGS: 184 09:44:38 -417.531943 14.802110 BFGS: 185 09:44:39 -418.435746 14.875504 BFGS: 186 09:44:39 -419.340003 14.944398 BFGS: 187 09:44:39 -420.245103 15.001989 BFGS: 188 09:44:39 -421.150433 15.053403 BFGS: 189 09:44:39 -422.055635 15.097371 BFGS: 190 09:44:39 -422.959765 15.138559 BFGS: 191 09:44:39 -423.862132 15.170860 BFGS: 192 09:44:39 -424.761773 15.200850 BFGS: 193 09:44:39 -425.658383 15.224148 BFGS: 194 09:44:39 -426.550287 15.246397 BFGS: 195 09:44:39 -427.436691 15.264022 BFGS: 196 09:44:39 -428.317681 15.273857 BFGS: 197 09:44:39 -429.191355 15.283822 BFGS: 198 09:44:39 -430.057936 15.283702 BFGS: 199 09:44:39 -430.918303 15.271441 BFGS: 200 09:44:39 -431.771656 15.248873 BFGS: 201 09:44:40 -432.616071 15.207791 BFGS: 202 09:44:40 -433.450326 15.153371 BFGS: 203 09:44:40 -434.274255 15.077755 BFGS: 204 09:44:40 -435.085494 14.985265 BFGS: 205 09:44:40 -435.884029 14.877997 BFGS: 206 09:44:40 -436.669768 14.751520 BFGS: 207 09:44:40 -437.444196 14.613902 BFGS: 208 09:44:40 -438.209945 14.464766 BFGS: 209 09:44:40 -438.969563 14.308403 BFGS: 210 09:44:40 -439.728005 14.310786 BFGS: 211 09:44:40 -440.485401 14.306513 BFGS: 212 09:44:40 -441.244644 14.275410 BFGS: 213 09:44:40 -442.006845 14.219018 BFGS: 214 09:44:40 -442.773995 14.140354 BFGS: 215 09:44:41 -443.545431 14.041483 BFGS: 216 09:44:41 -444.321468 13.919384 BFGS: 217 09:44:41 -445.103104 13.820840 BFGS: 218 09:44:41 -445.890090 14.480717 BFGS: 219 09:44:41 -446.682421 15.146969 BFGS: 220 09:44:41 -447.481535 15.817395 BFGS: 221 09:44:41 -448.285246 16.490241 BFGS: 222 09:44:41 -449.096342 17.162636 BFGS: 223 09:44:41 -449.914831 17.832496 BFGS: 224 09:44:41 -450.741115 18.498453 BFGS: 225 09:44:41 -451.576333 19.157782 BFGS: 226 09:44:41 -452.422787 19.813008 BFGS: 227 09:44:41 -453.282108 20.454193 BFGS: 228 09:44:41 -454.147888 21.090780 BFGS: 229 09:44:41 -455.030822 21.716010 BFGS: 230 09:44:42 -455.930651 22.335068 BFGS: 231 09:44:42 -456.848970 22.939354 BFGS: 232 09:44:42 -457.775721 23.532969 BFGS: 233 09:44:42 -458.709904 24.100932 BFGS: 234 09:44:42 -459.648040 24.662079 BFGS: 235 09:44:42 -460.595486 25.190463 BFGS: 236 09:44:42 -461.549255 25.717291 BFGS: 237 09:44:42 -462.511150 26.201517 BFGS: 238 09:44:42 -463.475044 26.700045 BFGS: 239 09:44:42 -464.447494 27.131819 BFGS: 240 09:44:42 -465.418075 27.591184 BFGS: 241 09:44:42 -466.394779 27.975360 BFGS: 242 09:44:42 -467.367005 28.381412 BFGS: 243 09:44:43 -468.340888 28.718035 BFGS: 244 09:44:43 -469.310742 29.063585 BFGS: 245 09:44:43 -470.278973 29.348583 BFGS: 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-856.225163 8.209013 BFGS: 588 09:45:11 -856.547650 8.026461 BFGS: 589 09:45:11 -856.845914 7.850133 BFGS: 590 09:45:11 -857.123220 7.656930 BFGS: 591 09:45:12 -857.377202 7.472055 BFGS: 592 09:45:12 -857.611513 7.279442 BFGS: 593 09:45:12 -857.825833 7.096307 BFGS: 594 09:45:12 -858.023068 6.908052 BFGS: 595 09:45:12 -858.204408 6.728494 BFGS: 596 09:45:12 -858.372254 6.551627 BFGS: 597 09:45:12 -858.528177 6.383098 BFGS: 598 09:45:12 -858.674540 6.232764 BFGS: 599 09:45:12 -858.812645 6.152894 BFGS: 600 09:45:12 -858.944682 6.074963 BFGS: 601 09:45:12 -859.071574 5.997868 BFGS: 602 09:45:12 -859.195092 5.923719 BFGS: 603 09:45:13 -859.315967 5.851285 BFGS: 604 09:45:13 -859.435779 5.783096 BFGS: 605 09:45:13 -859.554997 5.716104 BFGS: 606 09:45:13 -859.674869 5.650607 BFGS: 607 09:45:13 -859.795493 5.589556 BFGS: 608 09:45:13 -859.919350 5.527301 BFGS: 609 09:45:13 -860.047854 5.465705 BFGS: 610 09:45:13 -860.183718 5.730168 BFGS: 611 09:45:13 -860.327602 6.011938 BFGS: 612 09:45:13 -860.481432 6.292419 BFGS: 613 09:45:13 -860.645989 6.564647 BFGS: 614 09:45:13 -860.822791 6.835152 BFGS: 615 09:45:13 -861.013059 7.099803 BFGS: 616 09:45:14 -861.217245 7.359533 BFGS: 617 09:45:14 -861.436758 7.611528 BFGS: 618 09:45:14 -861.672301 7.860926 BFGS: 619 09:45:14 -861.924686 8.100894 BFGS: 620 09:45:14 -862.194341 8.338391 BFGS: 621 09:45:14 -862.481713 8.571116 BFGS: 622 09:45:14 -862.787088 8.799287 BFGS: 623 09:45:14 -863.109402 9.018588 BFGS: 624 09:45:14 -863.447556 9.236928 BFGS: 625 09:45:14 -863.800816 9.443366 BFGS: 626 09:45:14 -864.167829 9.647013 BFGS: 627 09:45:15 -864.547002 9.840418 BFGS: 628 09:45:15 -864.935430 10.027180 BFGS: 629 09:45:15 -865.332828 10.192567 BFGS: 630 09:45:15 -865.732858 10.358078 BFGS: 631 09:45:15 -866.135021 10.496369 BFGS: 632 09:45:15 -866.533680 10.635195 BFGS: 633 09:45:15 -866.927763 10.740693 BFGS: 634 09:45:15 -867.311178 10.838190 BFGS: 635 09:45:15 -867.682894 10.887080 BFGS: 636 09:45:15 -868.035180 10.926661 BFGS: 637 09:45:15 -868.365902 10.899286 BFGS: 638 09:45:16 -868.666717 10.861379 BFGS: 639 09:45:16 -868.938680 10.715204 BFGS: 640 09:45:16 -869.172635 10.578127 BFGS: 641 09:45:16 -869.378160 10.229059 BFGS: 642 09:45:16 -869.547462 10.003850 BFGS: 643 09:45:16 -869.715599 9.213712 BFGS: 644 09:45:16 -869.904278 8.818022 BFGS: 645 09:45:16 -870.233363 7.772327 BFGS: 646 09:45:16 -870.770689 6.988754 BFGS: 647 09:45:16 -871.231280 7.053062 BFGS: 648 09:45:16 -871.631042 6.983454 BFGS: 649 09:45:17 -872.020380 7.016052 BFGS: 650 09:45:17 -872.411532 6.906820 BFGS: 651 09:45:17 -872.809591 6.784855 BFGS: 652 09:45:17 -873.224049 6.556874 BFGS: 653 09:45:17 -873.654263 6.630803 BFGS: 654 09:45:17 -874.101698 6.687257 BFGS: 655 09:45:17 -874.561565 6.637795 BFGS: 656 09:45:17 -875.016052 6.497062 BFGS: 657 09:45:17 -875.465677 6.282891 BFGS: 658 09:45:17 -875.913738 6.003101 BFGS: 659 09:45:17 -876.359846 5.668373 BFGS: 660 09:45:18 -876.801621 5.287576 BFGS: 661 09:45:18 -877.236183 4.865006 BFGS: 662 09:45:18 -877.660510 4.398265 BFGS: 663 09:45:18 -878.069799 3.891032 BFGS: 664 09:45:18 -878.456611 3.345058 BFGS: 665 09:45:18 -878.814833 2.876587 BFGS: 666 09:45:18 -879.137039 2.731421 BFGS: 667 09:45:18 -879.413277 2.620340 BFGS: 668 09:45:18 -879.629547 2.561362 BFGS: 669 09:45:18 -879.762296 2.593910 BFGS: 670 09:45:18 -879.788529 2.610259 BFGS: 671 09:45:18 -879.802188 2.606173 BFGS: 672 09:45:19 -879.812876 2.575281 BFGS: 673 09:45:19 -879.818026 2.581469 BFGS: 674 09:45:19 -879.828221 2.565014 BFGS: 675 09:45:19 -879.848312 2.643834 BFGS: 676 09:45:19 -879.892907 2.669079 BFGS: 677 09:45:19 -879.960777 2.930320 BFGS: 678 09:45:19 -880.023434 2.962475 BFGS: 679 09:45:19 -880.083424 3.021280 BFGS: 680 09:45:19 -880.141896 2.987443 BFGS: 681 09:45:19 -880.197443 2.947585 BFGS: 682 09:45:19 -880.250296 2.862538 BFGS: 683 09:45:19 -880.300110 2.769016 BFGS: 684 09:45:19 -880.347077 2.648795 BFGS: 685 09:45:20 -880.391133 2.521373 BFGS: 686 09:45:20 -880.432355 2.375625 BFGS: 687 09:45:20 -880.470505 2.228654 BFGS: 688 09:45:20 -880.505291 2.078190 BFGS: 689 09:45:20 -880.536743 1.916880 BFGS: 690 09:45:20 -880.564252 1.765438 BFGS: 691 09:45:20 -880.587854 1.606317 BFGS: 692 09:45:20 -880.606979 1.467011 BFGS: 693 09:45:20 -880.621607 1.368356 BFGS: 694 09:45:20 -880.632092 1.532681 BFGS: 695 09:45:20 -880.638894 1.593765 BFGS: 696 09:45:21 -880.654571 1.685832 BFGS: 697 09:45:21 -880.677651 1.673294 BFGS: 698 09:45:21 -880.713914 1.622571 BFGS: 699 09:45:21 -880.769042 1.439853 BFGS: 700 09:45:21 -880.866901 1.394652 BFGS: 701 09:45:21 -881.006364 1.190755 BFGS: 702 09:45:21 -881.070493 1.119270 BFGS: 703 09:45:21 -881.122371 1.012620 BFGS: 704 09:45:21 -881.167216 0.876208 BFGS: 705 09:45:21 -881.205590 0.724236 BFGS: 706 09:45:21 -881.237209 0.552869 BFGS: 707 09:45:21 -881.261090 0.364479 BFGS: 708 09:45:21 -881.275954 0.190995 BFGS: 709 09:45:21 -881.280207 0.183011 BFGS: 710 09:45:22 -881.280708 0.180998 BFGS: 711 09:45:22 -881.281313 0.172128 BFGS: 712 09:45:22 -881.281375 0.166183 BFGS: 713 09:45:22 -881.281413 0.165102 BFGS: 714 09:45:22 -881.281442 0.164479 BFGS: 715 09:45:22 -881.281497 0.166543 BFGS: 716 09:45:22 -881.281562 0.168749 BFGS: 717 09:45:22 -881.281701 0.172329 BFGS: 718 09:45:22 -881.281962 0.171525 BFGS: 719 09:45:22 -881.282423 0.159337 BFGS: 720 09:45:22 -881.283194 0.121127 BFGS: 721 09:45:22 -881.283920 0.091454 BFGS: 722 09:45:22 -881.284330 0.049571 BFGS: 723 09:45:22 -881.284432 0.018128 BFGS: 724 09:45:22 -881.284453 0.006992 BFGS: 725 09:45:23 -881.284457 0.002611 BFGS: 726 09:45:23 -881.284458 0.001229 BFGS: 727 09:45:23 -881.284458 0.000514 BFGS: 728 09:45:23 -881.284458 0.000134 BFGS: 729 09:45:23 -881.284458 0.000054 BFGS: 730 09:45:23 -881.284458 0.000023 BFGS: 731 09:45:23 -881.284458 0.000008 BFGS: 732 09:45:23 -881.284458 0.000003 BFGS: 733 09:45:23 -881.284458 0.000001 BFGS: 734 09:45:23 -881.284458 0.000000 BFGS: 735 09:45:23 -881.284458 0.000000 BFGS: 736 09:45:23 -881.284458 0.000000 BFGS: 737 09:45:23 -881.284458 0.000000 BFGS: 738 09:45:23 -881.284458 0.000000 BFGS: 739 09:45:24 -881.284458 0.000000 Minimization converged after 739 steps. Maximum force component: 1.2697354761690387e-08 eV/Angstrom Maximum stress component: 6.108764340386547e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.14468239 0.87680174 0.96063522] [0.85531761 0.37680174 0.53936478] [0.85531761 0.12319826 0.03936478] [0.14468239 0.62319826 0.46063522] [0.23031761 0.12319826 0.78936478] [0.76968239 0.62319826 0.71063522] [0.76968239 0.87680174 0.21063522] [0.23031761 0.37680174 0.28936478] [0.89468239 0.62319826 0.96063522] [0.10531761 0.12319826 0.53936478] [0.10531761 0.37680174 0.03936478] [0.89468239 0.87680174 0.46063522] [0.73031761 0.37680174 0.28936478] [0.26968239 0.87680174 0.21063522] [0.26968239 0.62319826 0.71063522] [0.73031761 0.12319826 0.78936478] [0.35531761 0.37680174 0.53936478] [0.64468239 0.87680174 0.96063522] [0.64468239 0.62319826 0.46063522] [0.35531761 0.12319826 0.03936478] [0.01968239 0.62319826 0.21063522] [0.98031761 0.12319826 0.28936478] [0.98031761 0.37680174 0.78936478] [0.01968239 0.87680174 0.71063522] [0.51968239 0.62319826 0.21063522] [0.48031761 0.12319826 0.28936478] [0.48031761 0.37680174 0.78936478] [0.51968239 0.87680174 0.71063522] [0.39468239 0.62319826 0.96063522] [0.60531761 0.12319826 0.53936478] [0.60531761 0.37680174 0.03936478] [0.39468239 0.87680174 0.46063522]] cellpar = Cell([[4.706751181446287, -6.215295188598713e-17, 0.6343527262955415], [-3.032488552503037e-17, 7.745681219942268, -2.348086356929225e-17], [1.2933376047873086, -3.0689473586150085e-17, 8.182414164795201]]) forces = [[-2.83365597e-09 -1.68473309e-09 1.42838741e-09] [ 2.83365597e-09 -1.68473309e-09 -1.42838741e-09] [ 2.83365597e-09 1.68473309e-09 -1.42838741e-09] [-2.83365597e-09 1.68473309e-09 1.42838741e-09] [-1.26973548e-08 -2.89271518e-09 -3.98882249e-09] [ 1.26973548e-08 -2.89271518e-09 3.98882249e-09] [ 1.26973548e-08 2.89271518e-09 3.98882249e-09] [-1.26973548e-08 2.89271518e-09 -3.98882249e-09] [-8.37434558e-09 4.31084942e-09 -6.46558564e-09] [ 8.37434558e-09 4.31084942e-09 6.46558564e-09] [ 8.37434558e-09 -4.31084942e-09 6.46558564e-09] [-8.37434558e-09 -4.31084942e-09 -6.46558564e-09] [ 3.61244571e-09 -2.04567459e-10 1.90501346e-09] [-3.61244571e-09 -2.04567459e-10 -1.90501346e-09] [-3.61244571e-09 2.04567459e-10 -1.90501346e-09] [ 3.61244571e-09 2.04567459e-10 1.90501346e-09] [-4.74674593e-09 -1.33335715e-09 2.48854631e-09] [ 4.74674593e-09 -1.33335715e-09 -2.48854631e-09] [ 4.74674593e-09 1.33335715e-09 -2.48854631e-09] [-4.74674593e-09 1.33335715e-09 2.48854631e-09] [-7.81980838e-09 1.38463820e-09 -4.88536763e-09] [ 7.81980838e-09 1.38463820e-09 4.88536763e-09] [ 7.81980838e-09 -1.38463820e-09 4.88536763e-09] [-7.81980838e-09 -1.38463820e-09 -4.88536763e-09] [ 2.22988052e-09 -4.89627094e-09 2.06184796e-09] [-2.22988052e-09 -4.89627094e-09 -2.06184796e-09] [-2.22988052e-09 4.89627094e-09 -2.06184796e-09] [ 2.22988052e-09 4.89627094e-09 2.06184796e-09] [ 2.91262679e-09 -3.85683788e-10 8.40352203e-09] [-2.91262679e-09 -3.85683788e-10 -8.40352203e-09] [-2.91262679e-09 3.85683788e-10 -8.40352203e-09] [ 2.91262679e-09 3.85683788e-10 8.40352203e-09]] stress = [ 1.39616623e-10 6.10876434e-10 8.10562150e-12 1.35781057e-25 -9.84826800e-11 -5.90533425e-27] energy per atom = -27.540139300751086 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [2, 3] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP32_14_8e, while relaxed is A_oC8_64_f. Skipping parameter set 2. Prototype label changed during relaxation: test template prototype is A_mP32_14_8e, while relaxed is A_oC8_64_f. Skipping parameter set 3. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1