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 15:33:45 -149.092785 11.825191 BFGS: 1 15:33:46 -155.584968 5.979712 BFGS: 2 15:33:46 -158.805764 4.799606 BFGS: 3 15:33:46 -161.439713 5.145092 BFGS: 4 15:33:46 -163.709833 5.288576 BFGS: 5 15:33:46 -165.704437 5.319119 BFGS: 6 15:33:46 -167.492137 5.300696 BFGS: 7 15:33:47 -169.169280 5.270519 BFGS: 8 15:33:47 -170.780974 5.236461 BFGS: 9 15:33:47 -172.325708 5.194978 BFGS: 10 15:33:47 -173.789877 5.149323 BFGS: 11 15:33:47 -175.182342 5.107432 BFGS: 12 15:33:47 -176.535428 5.146391 BFGS: 13 15:33:48 -177.878407 5.957683 BFGS: 14 15:33:48 -179.225913 6.799044 BFGS: 15 15:33:48 -180.580497 7.688647 BFGS: 16 15:33:49 -181.939279 8.636105 BFGS: 17 15:33:49 -183.299167 9.641569 BFGS: 18 15:33:49 -184.656349 10.702018 BFGS: 19 15:33:49 -186.007759 11.807183 BFGS: 20 15:33:49 -187.350820 12.943976 BFGS: 21 15:33:50 -188.683960 14.099205 BFGS: 22 15:33:50 -190.006278 15.256276 BFGS: 23 15:33:50 -191.318931 16.403549 BFGS: 24 15:33:50 -192.622903 17.530890 BFGS: 25 15:33:50 -193.921152 18.634880 BFGS: 26 15:33:50 -195.216422 19.713380 BFGS: 27 15:33:50 -196.510413 20.767275 BFGS: 28 15:33:50 -197.804299 21.798093 BFGS: 29 15:33:50 -199.098577 22.808815 BFGS: 30 15:33:51 -200.392824 23.803386 BFGS: 31 15:33:51 -201.686652 24.783303 BFGS: 32 15:33:51 -202.978501 25.750567 BFGS: 33 15:33:51 -204.267669 26.703499 BFGS: 34 15:33:51 -205.553024 27.646417 BFGS: 35 15:33:52 -206.833134 28.577115 BFGS: 36 15:33:52 -208.107657 29.494154 BFGS: 37 15:33:52 -209.376099 30.400205 BFGS: 38 15:33:52 -210.638921 31.291576 BFGS: 39 15:33:52 -211.896706 32.169251 BFGS: 40 15:33:52 -213.149840 33.025175 BFGS: 41 15:33:52 -214.399266 33.858292 BFGS: 42 15:33:52 -215.646439 34.655730 BFGS: 43 15:33:52 -216.892092 35.412558 BFGS: 44 15:33:53 -218.135087 36.121188 BFGS: 45 15:33:53 -219.375531 36.771884 BFGS: 46 15:33:53 -220.612476 37.356632 BFGS: 47 15:33:53 -221.846176 37.864706 BFGS: 48 15:33:53 -223.075648 38.290455 BFGS: 49 15:33:53 -224.300953 38.619633 BFGS: 50 15:33:53 -225.515926 38.847732 BFGS: 51 15:33:54 -226.718441 38.965953 BFGS: 52 15:33:54 -227.908911 38.986355 BFGS: 53 15:33:54 -229.089016 38.901822 BFGS: 54 15:33:54 -230.261865 38.744614 BFGS: 55 15:33:54 -231.430458 38.485345 BFGS: 56 15:33:55 -232.596566 38.652693 BFGS: 57 15:33:55 -233.761864 38.767381 BFGS: 58 15:33:55 -234.925916 38.899962 BFGS: 59 15:33:55 -236.089957 38.888518 BFGS: 60 15:33:55 -237.253698 38.878491 BFGS: 61 15:33:56 -238.417824 38.773610 BFGS: 62 15:33:56 -239.580976 38.623716 BFGS: 63 15:33:56 -240.743257 38.407812 BFGS: 64 15:33:56 -241.903630 38.131766 BFGS: 65 15:33:56 -243.063003 37.803230 BFGS: 66 15:33:57 -244.219331 37.409176 BFGS: 67 15:33:57 -245.374955 36.973132 BFGS: 68 15:33:57 -246.527969 36.464855 BFGS: 69 15:33:57 -247.681335 35.934914 BFGS: 70 15:33:57 -248.830692 35.313463 BFGS: 71 15:33:58 -249.982942 34.707839 BFGS: 72 15:33:58 -251.129299 33.978774 BFGS: 73 15:33:58 -252.282190 33.314506 BFGS: 74 15:33:58 -253.427565 32.520020 BFGS: 75 15:33:58 -254.579111 31.806055 BFGS: 76 15:33:59 -255.725699 31.006656 BFGS: 77 15:33:59 -256.876850 30.274757 BFGS: 78 15:33:59 -258.026743 29.871916 BFGS: 79 15:33:59 -259.179311 30.570429 BFGS: 80 15:33:59 -260.330618 31.353996 BFGS: 81 15:33:59 -261.482957 31.977880 BFGS: 82 15:33:59 -262.633794 32.669418 BFGS: 83 15:33:59 -263.785109 33.219605 BFGS: 84 15:34:00 -264.937704 33.846464 BFGS: 85 15:34:00 -266.093136 34.340117 BFGS: 86 15:34:00 -267.254455 34.923771 BFGS: 87 15:34:01 -268.421543 35.365006 BFGS: 88 15:34:01 -269.595472 35.916881 BFGS: 89 15:34:01 -270.780788 36.321212 BFGS: 90 15:34:01 -271.969547 36.835222 BFGS: 91 15:34:01 -273.173679 37.255292 BFGS: 92 15:34:01 -274.377760 37.718516 BFGS: 93 15:34:01 -275.594083 38.162551 BFGS: 94 15:34:01 -276.810598 38.624557 BFGS: 95 15:34:01 -278.029752 39.082071 BFGS: 96 15:34:02 -279.247202 39.554342 BFGS: 97 15:34:02 -280.463045 40.023846 BFGS: 98 15:34:02 -281.675243 40.513439 BFGS: 99 15:34:02 -282.885470 41.000685 BFGS: 100 15:34:02 -284.095648 41.484888 BFGS: 101 15:34:02 -285.308145 41.981340 BFGS: 102 15:34:02 -286.519798 42.476548 BFGS: 103 15:34:02 -287.730239 42.987633 BFGS: 104 15:34:02 -288.937307 43.499772 BFGS: 105 15:34:03 -290.141989 44.027322 BFGS: 106 15:34:03 -291.343184 44.566740 BFGS: 107 15:34:03 -292.543086 45.101656 BFGS: 108 15:34:03 -293.742287 45.664701 BFGS: 109 15:34:03 -294.941539 46.212509 BFGS: 110 15:34:03 -296.143053 46.786422 BFGS: 111 15:34:03 -297.346009 47.328059 BFGS: 112 15:34:03 -298.551611 47.921195 BFGS: 113 15:34:03 -299.758274 48.416319 BFGS: 114 15:34:03 -300.967571 49.052269 BFGS: 115 15:34:03 -302.174033 49.453345 BFGS: 116 15:34:03 -303.380958 50.093302 BFGS: 117 15:34:03 -304.582101 50.452771 BFGS: 118 15:34:03 -305.775495 50.929480 BFGS: 119 15:34:03 -306.964795 51.395057 BFGS: 120 15:34:03 -308.139404 51.621278 BFGS: 121 15:34:03 -309.313918 52.064273 BFGS: 122 15:34:03 -310.478720 52.200758 BFGS: 123 15:34:03 -311.649578 52.536147 BFGS: 124 15:34:03 -312.818926 52.672095 BFGS: 125 15:34:04 -314.001415 52.901226 BFGS: 126 15:34:04 -315.192855 53.288694 BFGS: 127 15:34:04 -316.399971 53.449728 BFGS: 128 15:34:04 -317.621591 53.650281 BFGS: 129 15:34:04 -318.859589 53.740128 BFGS: 130 15:34:04 -320.111634 53.796596 BFGS: 131 15:34:04 -321.379894 53.792234 BFGS: 132 15:34:04 -322.664833 53.714198 BFGS: 133 15:34:04 -323.967945 53.632733 BFGS: 134 15:34:04 -325.288543 53.507786 BFGS: 135 15:34:04 -326.630492 53.469726 BFGS: 136 15:34:04 -327.986286 53.418243 BFGS: 137 15:34:05 -329.362854 53.337001 BFGS: 138 15:34:05 -330.754402 53.214504 BFGS: 139 15:34:05 -332.169168 53.086303 BFGS: 140 15:34:05 -333.602644 52.893837 BFGS: 141 15:34:05 -335.055496 52.717862 BFGS: 142 15:34:05 -336.523842 52.460146 BFGS: 143 15:34:05 -338.006373 52.231479 BFGS: 144 15:34:05 -339.500706 51.903931 BFGS: 145 15:34:05 -341.002732 51.619630 BFGS: 146 15:34:05 -342.514161 51.517711 BFGS: 147 15:34:05 -344.028841 51.370468 BFGS: 148 15:34:05 -345.552710 51.215735 BFGS: 149 15:34:05 -347.078069 50.993684 BFGS: 150 15:34:05 -348.613157 50.773793 BFGS: 151 15:34:05 -350.150674 50.493562 BFGS: 152 15:34:05 -351.703042 50.208951 BFGS: 153 15:34:06 -353.264231 49.873897 BFGS: 154 15:34:06 -354.845638 49.531603 BFGS: 155 15:34:06 -356.440799 49.147474 BFGS: 156 15:34:06 -358.057438 48.754703 BFGS: 157 15:34:06 -359.689792 48.328014 BFGS: 158 15:34:06 -361.342587 47.894727 BFGS: 159 15:34:06 -363.010795 47.428418 BFGS: 160 15:34:06 -364.694364 46.964255 BFGS: 161 15:34:06 -366.390252 46.465855 BFGS: 162 15:34:07 -368.096747 45.974364 BFGS: 163 15:34:07 -369.814134 45.450033 BFGS: 164 15:34:07 -371.537639 44.935050 BFGS: 165 15:34:07 -373.272438 44.391949 BFGS: 166 15:34:07 -375.010995 43.854187 BFGS: 167 15:34:08 -376.760900 43.299447 BFGS: 168 15:34:08 -378.518708 42.739503 BFGS: 169 15:34:08 -380.290014 42.316012 BFGS: 170 15:34:08 -382.067160 42.554916 BFGS: 171 15:34:09 -383.861923 42.855646 BFGS: 172 15:34:09 -385.668754 43.161378 BFGS: 173 15:34:09 -387.499102 43.520468 BFGS: 174 15:34:09 -389.350062 43.863511 BFGS: 175 15:34:09 -391.232898 44.275954 BFGS: 176 15:34:09 -393.144687 44.605464 BFGS: 177 15:34:10 -395.103361 45.072653 BFGS: 178 15:34:10 -397.109976 45.291311 BFGS: 179 15:34:10 -399.195153 45.843787 BFGS: 180 15:34:10 -401.363067 45.799814 BFGS: 181 15:34:10 -403.667912 46.427750 BFGS: 182 15:34:10 -406.060167 46.041816 BFGS: 183 15:34:11 -408.357507 46.401592 BFGS: 184 15:34:11 -410.611841 47.192040 BFGS: 185 15:34:11 -412.813478 48.161294 BFGS: 186 15:34:11 -415.004088 48.748735 BFGS: 187 15:34:12 -417.174139 49.465191 BFGS: 188 15:34:12 -419.348755 49.892902 BFGS: 189 15:34:12 -421.513082 50.462710 BFGS: 190 15:34:12 -423.689369 50.802351 BFGS: 191 15:34:13 -425.870531 51.247999 BFGS: 192 15:34:13 -428.066844 51.555277 BFGS: 193 15:34:13 -430.264932 51.834562 BFGS: 194 15:34:13 -432.456744 52.103899 BFGS: 195 15:34:14 -434.655293 52.316192 BFGS: 196 15:34:14 -436.861939 52.446044 BFGS: 197 15:34:14 -439.077518 52.476833 BFGS: 198 15:34:14 -441.301789 52.398852 BFGS: 199 15:34:15 -443.535328 52.206293 BFGS: 200 15:34:15 -445.771364 51.902291 BFGS: 201 15:34:15 -448.013161 51.489966 BFGS: 202 15:34:15 -450.257352 50.981980 BFGS: 203 15:34:16 -452.499273 50.391445 BFGS: 204 15:34:16 -454.735588 49.734046 BFGS: 205 15:34:16 -456.964162 49.021949 BFGS: 206 15:34:16 -459.178540 48.273865 BFGS: 207 15:34:17 -461.379728 47.495832 BFGS: 208 15:34:17 -463.564887 46.701933 BFGS: 209 15:34:17 -465.732511 45.895303 BFGS: 210 15:34:17 -467.879719 45.083199 BFGS: 211 15:34:17 -470.005601 44.268226 BFGS: 212 15:34:18 -472.106530 43.457179 BFGS: 213 15:34:18 -474.186908 42.643061 BFGS: 214 15:34:18 -476.239744 41.834117 BFGS: 215 15:34:18 -478.261643 41.022411 BFGS: 216 15:34:19 -480.255454 40.220398 BFGS: 217 15:34:19 -482.224708 39.407958 BFGS: 218 15:34:19 -484.168021 38.607146 BFGS: 219 15:34:19 -486.087047 37.787061 BFGS: 220 15:34:19 -487.978540 36.987567 BFGS: 221 15:34:20 -489.838562 36.160158 BFGS: 222 15:34:20 -491.669606 35.367195 BFGS: 223 15:34:20 -493.459931 34.538962 BFGS: 224 15:34:20 -495.219378 33.763063 BFGS: 225 15:34:21 -496.933697 32.943225 BFGS: 226 15:34:21 -498.625018 32.185157 BFGS: 227 15:34:21 -500.269174 31.389587 BFGS: 228 15:34:21 -501.894125 30.648221 BFGS: 229 15:34:21 -503.481275 29.889388 BFGS: 230 15:34:21 -505.051095 29.167265 BFGS: 231 15:34:22 -506.593629 28.449176 BFGS: 232 15:34:22 -508.118899 27.753247 BFGS: 233 15:34:22 -509.627682 27.066790 BFGS: 234 15:34:22 -511.125519 26.393384 BFGS: 235 15:34:22 -512.617149 25.731233 BFGS: 236 15:34:22 -514.104317 25.077117 BFGS: 237 15:34:23 -515.589529 24.428975 BFGS: 238 15:34:23 -517.074383 23.788170 BFGS: 239 15:34:23 -518.557540 23.151836 BFGS: 240 15:34:23 -520.037400 22.522327 BFGS: 241 15:34:24 -521.514639 21.898380 BFGS: 242 15:34:24 -522.990670 21.279992 BFGS: 243 15:34:24 -524.462568 20.668942 BFGS: 244 15:34:24 -525.929565 20.064937 BFGS: 245 15:34:25 -527.391446 19.470325 BFGS: 246 15:34:25 -528.845503 18.880950 BFGS: 247 15:34:25 -530.288942 18.305859 BFGS: 248 15:34:26 -531.726435 17.738617 BFGS: 249 15:34:26 -533.152962 17.183280 BFGS: 250 15:34:26 -534.571097 16.637341 BFGS: 251 15:34:27 -535.979464 16.101807 BFGS: 252 15:34:27 -537.377249 15.577854 BFGS: 253 15:34:27 -538.762060 15.068069 BFGS: 254 15:34:27 -540.133669 14.569320 BFGS: 255 15:34:27 -541.492109 14.083430 BFGS: 256 15:34:28 -542.835395 13.609185 BFGS: 257 15:34:28 -544.163791 13.149713 BFGS: 258 15:34:28 -545.478387 12.702418 BFGS: 259 15:34:28 -546.777141 12.270249 BFGS: 260 15:34:29 -548.061352 11.854672 BFGS: 261 15:34:29 -549.327882 11.449330 BFGS: 262 15:34:29 -550.581442 11.054775 BFGS: 263 15:34:30 -551.821428 10.673642 BFGS: 264 15:34:30 -553.047594 10.303277 BFGS: 265 15:34:30 -554.256837 9.947418 BFGS: 266 15:34:30 -555.453275 9.600835 BFGS: 267 15:34:30 -556.636382 9.376752 BFGS: 268 15:34:30 -557.806226 9.337722 BFGS: 269 15:34:31 -558.961589 9.302781 BFGS: 270 15:34:31 -560.105544 9.270070 BFGS: 271 15:34:31 -561.238302 9.240446 BFGS: 272 15:34:31 -562.358586 9.210549 BFGS: 273 15:34:31 -563.468512 9.182699 BFGS: 274 15:34:31 -564.568302 9.156853 BFGS: 275 15:34:31 -565.657249 9.130767 BFGS: 276 15:34:32 -566.738570 9.106611 BFGS: 277 15:34:32 -567.812339 9.084235 BFGS: 278 15:34:32 -568.878310 9.061700 BFGS: 279 15:34:32 -569.939183 9.039444 BFGS: 280 15:34:32 -570.994484 9.016408 BFGS: 281 15:34:32 -572.045638 8.995457 BFGS: 282 15:34:32 -573.094788 8.973056 BFGS: 283 15:34:33 -574.143870 8.954962 BFGS: 284 15:34:33 -575.197409 8.934488 BFGS: 285 15:34:33 -576.257246 8.914366 BFGS: 286 15:34:33 -577.320900 8.892200 BFGS: 287 15:34:33 -578.390035 8.869450 BFGS: 288 15:34:34 -579.464998 8.844470 BFGS: 289 15:34:34 -580.547844 8.818802 BFGS: 290 15:34:34 -581.638487 8.792090 BFGS: 291 15:34:34 -582.736750 8.764045 BFGS: 292 15:34:35 -583.841478 8.736173 BFGS: 293 15:34:35 -584.955413 8.707914 BFGS: 294 15:34:35 -586.080055 8.678087 BFGS: 295 15:34:35 -587.210288 8.646557 BFGS: 296 15:34:35 -588.348053 8.615552 BFGS: 297 15:34:35 -589.495682 8.584630 BFGS: 298 15:34:35 -590.652852 8.552385 BFGS: 299 15:34:35 -591.818148 8.522183 BFGS: 300 15:34:35 -592.991482 8.490686 BFGS: 301 15:34:35 -594.171246 8.459196 BFGS: 302 15:34:35 -595.359604 8.445453 BFGS: 303 15:34:35 -596.556524 8.431452 BFGS: 304 15:34:36 -597.761861 8.417835 BFGS: 305 15:34:36 -598.977757 8.412674 BFGS: 306 15:34:36 -600.203326 8.462966 BFGS: 307 15:34:36 -601.435356 8.512267 BFGS: 308 15:34:36 -602.674606 8.566148 BFGS: 309 15:34:36 -603.921004 8.620297 BFGS: 310 15:34:37 -605.175769 8.679404 BFGS: 311 15:34:37 -606.388359 8.742453 BFGS: 312 15:34:37 -607.617595 8.764832 BFGS: 313 15:34:37 -608.853071 8.755478 BFGS: 314 15:34:37 -610.114438 8.736789 BFGS: 315 15:34:37 -611.332188 8.671846 BFGS: 316 15:34:37 -612.611237 8.639985 BFGS: 317 15:34:37 -613.854349 8.539222 BFGS: 318 15:34:37 -615.045896 8.413408 BFGS: 319 15:34:37 -616.227391 8.289761 BFGS: 320 15:34:37 -617.384941 8.158570 BFGS: 321 15:34:37 -618.528297 8.028877 BFGS: 322 15:34:37 -619.654511 7.900294 BFGS: 323 15:34:38 -620.774121 7.765306 BFGS: 324 15:34:38 -621.895420 7.832796 BFGS: 325 15:34:38 -623.025866 8.072844 BFGS: 326 15:34:39 -624.186729 8.368460 BFGS: 327 15:34:39 -625.321813 8.735724 BFGS: 328 15:34:39 -626.434616 9.197486 BFGS: 329 15:34:39 -627.541199 9.764354 BFGS: 330 15:34:40 -628.584409 10.363330 BFGS: 331 15:34:40 -629.598618 10.965523 BFGS: 332 15:34:40 -630.599494 11.540919 BFGS: 333 15:34:40 -631.585059 12.084533 BFGS: 334 15:34:40 -632.557323 12.591201 BFGS: 335 15:34:41 -633.542755 13.074595 BFGS: 336 15:34:41 -634.555943 13.547421 BFGS: 337 15:34:41 -635.583158 14.008917 BFGS: 338 15:34:41 -636.618518 14.462868 BFGS: 339 15:34:41 -637.660074 14.915992 BFGS: 340 15:34:42 -638.708567 15.369145 BFGS: 341 15:34:42 -639.764407 15.823984 BFGS: 342 15:34:42 -640.825609 16.267482 BFGS: 343 15:34:42 -641.889311 16.684671 BFGS: 344 15:34:42 -642.947749 17.054490 BFGS: 345 15:34:43 -643.927724 17.329735 BFGS: 346 15:34:43 -644.752032 17.435027 BFGS: 347 15:34:43 -645.499284 17.340106 BFGS: 348 15:34:43 -646.255815 17.080535 BFGS: 349 15:34:43 -647.048211 16.703001 BFGS: 350 15:34:44 -647.875117 16.231323 BFGS: 351 15:34:44 -648.708393 15.686591 BFGS: 352 15:34:44 -649.480724 15.360180 BFGS: 353 15:34:45 -650.193619 15.475084 BFGS: 354 15:34:45 -650.854329 15.589014 BFGS: 355 15:34:45 -651.473396 15.701305 BFGS: 356 15:34:45 -652.063121 15.816682 BFGS: 357 15:34:46 -652.635036 15.940220 BFGS: 358 15:34:46 -653.202423 16.060940 BFGS: 359 15:34:46 -653.782154 16.187022 BFGS: 360 15:34:46 -654.390043 16.324859 BFGS: 361 15:34:47 -655.039653 16.463771 BFGS: 362 15:34:47 -655.662417 16.586379 BFGS: 363 15:34:47 -656.269250 16.707533 BFGS: 364 15:34:48 -656.872711 16.804926 BFGS: 365 15:34:48 -657.481090 16.896260 BFGS: 366 15:34:48 -658.099215 16.988812 BFGS: 367 15:34:48 -658.728746 17.060614 BFGS: 368 15:34:49 -659.375275 17.131441 BFGS: 369 15:34:49 -660.040837 17.194400 BFGS: 370 15:34:49 -660.730164 17.256599 BFGS: 371 15:34:49 -661.445067 17.559293 BFGS: 372 15:34:49 -662.191728 18.486743 BFGS: 373 15:34:49 -662.972345 19.465938 BFGS: 374 15:34:50 -663.784327 20.484654 BFGS: 375 15:34:50 -664.619541 21.532605 BFGS: 376 15:34:50 -665.472800 22.580610 BFGS: 377 15:34:51 -666.339133 23.614637 BFGS: 378 15:34:51 -667.219373 24.626014 BFGS: 379 15:34:51 -668.121569 25.606190 BFGS: 380 15:34:51 -669.050309 26.554006 BFGS: 381 15:34:52 -670.010717 27.465721 BFGS: 382 15:34:52 -671.003445 28.336669 BFGS: 383 15:34:52 -672.027559 29.164152 BFGS: 384 15:34:53 -673.089484 29.938521 BFGS: 385 15:34:53 -674.185535 30.658587 BFGS: 386 15:34:53 -675.315044 31.319086 BFGS: 387 15:34:53 -676.473761 31.922317 BFGS: 388 15:34:54 -677.658237 32.465923 BFGS: 389 15:34:54 -678.865608 32.949732 BFGS: 390 15:34:54 -680.090645 33.384336 BFGS: 391 15:34:54 -681.334838 33.764780 BFGS: 392 15:34:54 -682.589605 34.098274 BFGS: 393 15:34:54 -683.858164 34.388972 BFGS: 394 15:34:55 -685.138312 34.638485 BFGS: 395 15:34:55 -686.429218 34.851797 BFGS: 396 15:34:55 -687.729774 35.033790 BFGS: 397 15:34:55 -689.040081 35.184994 BFGS: 398 15:34:55 -690.357395 35.312781 BFGS: 399 15:34:56 -691.683530 35.415143 BFGS: 400 15:34:56 -693.024843 35.485268 BFGS: 401 15:34:56 -694.382177 35.529045 BFGS: 402 15:34:57 -695.756479 35.547624 BFGS: 403 15:34:57 -697.156832 35.531108 BFGS: 404 15:34:57 -698.590735 35.476696 BFGS: 405 15:34:57 -700.062697 35.386222 BFGS: 406 15:34:58 -701.584354 35.250092 BFGS: 407 15:34:58 -703.169847 35.061838 BFGS: 408 15:34:58 -704.837002 34.814124 BFGS: 409 15:34:58 -706.598391 34.512161 BFGS: 410 15:34:58 -708.468339 34.149923 BFGS: 411 15:34:58 -710.471104 33.726331 BFGS: 412 15:34:58 -712.622422 33.244448 BFGS: 413 15:34:59 -714.937834 32.708711 BFGS: 414 15:34:59 -717.425008 32.128500 BFGS: 415 15:34:59 -720.087699 31.515029 BFGS: 416 15:34:59 -722.944951 30.861242 BFGS: 417 15:34:59 -725.982804 30.189199 BFGS: 418 15:34:59 -729.207924 29.488796 BFGS: 419 15:34:59 -732.616108 28.766355 BFGS: 420 15:34:59 -736.214566 28.004323 BFGS: 421 15:34:59 -739.949684 27.222320 BFGS: 422 15:35:00 -743.605624 26.424091 BFGS: 423 15:35:00 -747.097264 25.625105 BFGS: 424 15:35:00 -750.395809 24.822738 BFGS: 425 15:35:00 -753.482638 24.008844 BFGS: 426 15:35:01 -756.323442 23.208376 BFGS: 427 15:35:01 -758.918819 22.410912 BFGS: 428 15:35:01 -761.326146 21.620680 BFGS: 429 15:35:01 -763.620937 20.776255 BFGS: 430 15:35:02 -765.945328 19.800357 BFGS: 431 15:35:02 -768.385762 18.526143 BFGS: 432 15:35:02 -770.611614 17.148550 BFGS: 433 15:35:02 -772.812281 15.488170 BFGS: 434 15:35:02 -774.692129 14.070736 BFGS: 435 15:35:02 -775.901900 13.654382 BFGS: 436 15:35:02 -777.098390 12.775007 BFGS: 437 15:35:03 -777.971033 11.924058 BFGS: 438 15:35:03 -778.867119 11.007670 BFGS: 439 15:35:03 -779.645613 10.823657 BFGS: 440 15:35:03 -780.317497 10.878122 BFGS: 441 15:35:03 -780.863525 10.995815 BFGS: 442 15:35:03 -781.323910 11.080100 BFGS: 443 15:35:03 -781.771151 11.131447 BFGS: 444 15:35:03 -782.231982 11.128193 BFGS: 445 15:35:04 -782.729973 11.068677 BFGS: 446 15:35:04 -783.281642 10.945459 BFGS: 447 15:35:04 -783.898017 10.747978 BFGS: 448 15:35:04 -784.592247 10.453235 BFGS: 449 15:35:04 -785.374731 10.027690 BFGS: 450 15:35:04 -786.264439 9.920832 BFGS: 451 15:35:04 -787.266131 9.813442 BFGS: 452 15:35:04 -788.264267 9.677758 BFGS: 453 15:35:04 -789.029676 9.513742 BFGS: 454 15:35:04 -789.702012 9.300997 BFGS: 455 15:35:04 -790.349589 9.068468 BFGS: 456 15:35:05 -790.986760 8.833084 BFGS: 457 15:35:05 -791.609424 8.611189 BFGS: 458 15:35:05 -792.137896 8.445181 BFGS: 459 15:35:05 -792.540696 8.350539 BFGS: 460 15:35:05 -792.872381 8.298959 BFGS: 461 15:35:05 -793.185298 8.729340 BFGS: 462 15:35:05 -793.502298 9.007500 BFGS: 463 15:35:05 -793.812681 8.937188 BFGS: 464 15:35:05 -794.122895 8.728595 BFGS: 465 15:35:05 -794.421292 8.594090 BFGS: 466 15:35:05 -794.675560 8.578367 BFGS: 467 15:35:06 -794.862839 8.582765 BFGS: 468 15:35:06 -795.016888 8.521035 BFGS: 469 15:35:06 -795.180876 8.352739 BFGS: 470 15:35:06 -795.363987 8.066487 BFGS: 471 15:35:06 -795.571781 8.337362 BFGS: 472 15:35:06 -795.781403 8.903892 BFGS: 473 15:35:06 -795.987440 9.099001 BFGS: 474 15:35:06 -796.201563 8.911329 BFGS: 475 15:35:06 -796.439315 8.440481 BFGS: 476 15:35:06 -796.705992 7.879374 BFGS: 477 15:35:06 -796.980410 7.533421 BFGS: 478 15:35:06 -797.239045 7.504675 BFGS: 479 15:35:07 -797.495258 7.685390 BFGS: 480 15:35:07 -797.822849 7.823968 BFGS: 481 15:35:07 -798.297909 7.691518 BFGS: 482 15:35:07 -798.776840 7.330153 BFGS: 483 15:35:07 -799.297831 7.477079 BFGS: 484 15:35:07 -799.875866 7.880225 BFGS: 485 15:35:07 -800.501129 8.356208 BFGS: 486 15:35:07 -801.096088 8.926937 BFGS: 487 15:35:07 -801.677392 9.575773 BFGS: 488 15:35:07 -802.309184 10.236534 BFGS: 489 15:35:07 -802.974060 10.742349 BFGS: 490 15:35:07 -803.738597 11.102042 BFGS: 491 15:35:08 -804.668516 11.316581 BFGS: 492 15:35:08 -805.816565 11.394433 BFGS: 493 15:35:08 -807.257652 11.308980 BFGS: 494 15:35:08 -808.889195 11.064960 BFGS: 495 15:35:08 -810.545239 10.677737 BFGS: 496 15:35:08 -812.189586 10.189260 BFGS: 497 15:35:08 -813.719816 9.597701 BFGS: 498 15:35:08 -814.958276 8.999480 BFGS: 499 15:35:08 -815.825704 8.329060 BFGS: 500 15:35:08 -816.411775 7.584004 BFGS: 501 15:35:08 -816.709658 7.059015 BFGS: 502 15:35:08 -816.836997 6.509499 BFGS: 503 15:35:09 -816.979057 6.324710 BFGS: 504 15:35:09 -817.115060 6.236399 BFGS: 505 15:35:09 -817.206981 6.296614 BFGS: 506 15:35:09 -817.315784 6.345323 BFGS: 507 15:35:09 -817.410531 6.275078 BFGS: 508 15:35:09 -817.522341 6.210443 BFGS: 509 15:35:09 -817.690318 6.391291 BFGS: 510 15:35:09 -818.015670 7.069648 BFGS: 511 15:35:09 -818.384298 7.319498 BFGS: 512 15:35:09 -818.801918 7.340013 BFGS: 513 15:35:09 -819.278783 7.154708 BFGS: 514 15:35:09 -819.763318 7.493307 BFGS: 515 15:35:10 -820.268550 8.027263 BFGS: 516 15:35:10 -820.786553 8.389392 BFGS: 517 15:35:10 -821.233419 8.574583 BFGS: 518 15:35:10 -821.701671 8.672302 BFGS: 519 15:35:10 -822.124823 8.634778 BFGS: 520 15:35:10 -822.553094 8.535091 BFGS: 521 15:35:10 -822.923931 8.278897 BFGS: 522 15:35:10 -823.282010 7.958882 BFGS: 523 15:35:10 -823.527867 7.343564 BFGS: 524 15:35:10 -823.649325 6.989992 BFGS: 525 15:35:10 -823.718004 6.490927 BFGS: 526 15:35:10 -823.779356 6.404235 BFGS: 527 15:35:11 -823.834945 6.232088 BFGS: 528 15:35:11 -823.879196 6.301681 BFGS: 529 15:35:11 -823.960612 6.159818 BFGS: 530 15:35:12 -824.040224 5.991188 BFGS: 531 15:35:12 -824.080234 5.992336 BFGS: 532 15:35:12 -824.103919 6.076260 BFGS: 533 15:35:12 -824.120955 6.171822 BFGS: 534 15:35:13 -824.149211 6.261621 BFGS: 535 15:35:13 -824.194824 6.294438 BFGS: 536 15:35:13 -824.343341 6.235530 BFGS: 537 15:35:13 -824.549611 6.004418 BFGS: 538 15:35:14 -825.011242 5.509325 BFGS: 539 15:35:14 -825.573052 5.203603 BFGS: 540 15:35:14 -826.293754 5.345788 BFGS: 541 15:35:14 -827.091100 5.460891 BFGS: 542 15:35:14 -827.753096 5.515387 BFGS: 543 15:35:14 -828.229508 5.510887 BFGS: 544 15:35:15 -828.494705 5.490713 BFGS: 545 15:35:15 -828.649076 5.380227 BFGS: 546 15:35:15 -828.677312 5.408749 BFGS: 547 15:35:15 -828.697473 5.353509 BFGS: 548 15:35:15 -828.709837 5.360820 BFGS: 549 15:35:15 -828.725062 5.401536 BFGS: 550 15:35:15 -828.730976 5.420390 BFGS: 551 15:35:15 -828.743993 5.435564 BFGS: 552 15:35:15 -828.756601 5.466833 BFGS: 553 15:35:15 -828.771753 5.456514 BFGS: 554 15:35:16 -828.802158 5.489851 BFGS: 555 15:35:16 -828.867605 5.434700 BFGS: 556 15:35:16 -829.015208 5.387147 BFGS: 557 15:35:16 -829.252712 5.142512 BFGS: 558 15:35:16 -829.508341 4.903046 BFGS: 559 15:35:16 -829.790638 4.626723 BFGS: 560 15:35:16 -830.089387 4.351275 BFGS: 561 15:35:16 -830.406767 4.066697 BFGS: 562 15:35:16 -830.735207 3.789406 BFGS: 563 15:35:17 -831.073776 3.514997 BFGS: 564 15:35:17 -831.410329 3.270837 BFGS: 565 15:35:17 -831.737720 3.221436 BFGS: 566 15:35:17 -832.044250 3.194731 BFGS: 567 15:35:17 -832.313751 3.159884 BFGS: 568 15:35:17 -832.537460 3.117635 BFGS: 569 15:35:17 -832.675685 3.041170 BFGS: 570 15:35:17 -832.714776 3.146985 BFGS: 571 15:35:18 -832.723263 3.225800 BFGS: 572 15:35:18 -832.737727 3.191918 BFGS: 573 15:35:18 -832.751581 3.093486 BFGS: 574 15:35:18 -832.761463 3.104525 BFGS: 575 15:35:18 -832.781553 3.093481 BFGS: 576 15:35:18 -832.812740 3.155397 BFGS: 577 15:35:18 -832.870130 3.266433 BFGS: 578 15:35:19 -832.955511 3.304245 BFGS: 579 15:35:19 -833.087084 3.388247 BFGS: 580 15:35:19 -833.262474 3.279753 BFGS: 581 15:35:19 -833.489251 3.149585 BFGS: 582 15:35:19 -833.760720 2.864408 BFGS: 583 15:35:19 -834.087964 2.555644 BFGS: 584 15:35:19 -834.422503 2.150188 BFGS: 585 15:35:19 -834.746370 1.476389 BFGS: 586 15:35:20 -834.844157 1.293374 BFGS: 587 15:35:20 -834.871832 1.265348 BFGS: 588 15:35:20 -834.882157 1.081045 BFGS: 589 15:35:20 -834.884597 1.135500 BFGS: 590 15:35:20 -834.885185 1.142084 BFGS: 591 15:35:20 -834.885576 1.157577 BFGS: 592 15:35:20 -834.885779 1.159613 BFGS: 593 15:35:21 -834.885905 1.150324 BFGS: 594 15:35:21 -834.885973 1.151904 BFGS: 595 15:35:21 -834.886019 1.145119 BFGS: 596 15:35:21 -834.886040 1.148594 BFGS: 597 15:35:21 -834.886053 1.146934 BFGS: 598 15:35:21 -834.886054 1.149759 BFGS: 599 15:35:21 -834.886055 1.150433 BFGS: 600 15:35:21 -834.886056 1.150460 BFGS: 601 15:35:22 -834.886057 1.150567 BFGS: 602 15:35:22 -834.886060 1.150743 BFGS: 603 15:35:22 -834.886068 1.151062 BFGS: 604 15:35:22 -834.886089 1.151754 BFGS: 605 15:35:22 -834.886143 1.152951 BFGS: 606 15:35:22 -834.886289 1.155233 BFGS: 607 15:35:22 -834.886662 1.159076 BFGS: 608 15:35:22 -834.887657 1.164525 BFGS: 609 15:35:23 -834.890226 1.174573 BFGS: 610 15:35:23 -834.896736 1.191443 BFGS: 611 15:35:23 -834.913258 1.208022 BFGS: 612 15:35:23 -834.952302 1.206953 BFGS: 613 15:35:23 -835.029384 1.145839 BFGS: 614 15:35:23 -835.136480 0.937181 BFGS: 615 15:35:23 -835.211346 0.679610 BFGS: 616 15:35:23 -835.226961 0.600501 BFGS: 617 15:35:23 -835.228243 0.601266 BFGS: 618 15:35:23 -835.228335 0.604645 BFGS: 619 15:35:24 -835.228369 0.605548 BFGS: 620 15:35:24 -835.228389 0.606035 BFGS: 621 15:35:24 -835.228390 0.605537 BFGS: 622 15:35:24 -835.228393 0.604108 BFGS: 623 15:35:24 -835.228395 0.603558 BFGS: 624 15:35:24 -835.228407 0.601426 BFGS: 625 15:35:24 -835.228430 0.598842 BFGS: 626 15:35:24 -835.228505 0.593261 BFGS: 627 15:35:24 -835.228683 0.584492 BFGS: 628 15:35:24 -835.229176 0.567209 BFGS: 629 15:35:24 -835.230406 0.535864 BFGS: 630 15:35:24 -835.233545 0.506434 BFGS: 631 15:35:25 -835.240758 0.520949 BFGS: 632 15:35:25 -835.254542 0.470950 BFGS: 633 15:35:25 -835.271451 0.301050 BFGS: 634 15:35:25 -835.281717 0.118984 BFGS: 635 15:35:25 -835.283845 0.034715 BFGS: 636 15:35:25 -835.283989 0.005460 BFGS: 637 15:35:25 -835.283992 0.001263 BFGS: 638 15:35:25 -835.283992 0.000475 BFGS: 639 15:35:26 -835.283992 0.000116 BFGS: 640 15:35:26 -835.283992 0.000053 BFGS: 641 15:35:26 -835.283992 0.000012 BFGS: 642 15:35:26 -835.283992 0.000003 BFGS: 643 15:35:26 -835.283992 0.000001 BFGS: 644 15:35:26 -835.283992 0.000000 BFGS: 645 15:35:26 -835.283992 0.000000 BFGS: 646 15:35:27 -835.283992 0.000000 BFGS: 647 15:35:27 -835.283992 0.000000 Minimization converged after 647 steps. Maximum force component: 9.6673643855752e-09 eV/Angstrom Maximum stress component: 4.672498119049466e-11 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([[10.149392688584172, -7.830939362357033e-17, -2.461372286505331], [-3.479500349155788e-17, 6.388047524889376, -2.388611936380493e-17], [-5.102041482588912, 8.853182087862195e-18, 5.9085675820023775]]) forces = [[ 1.89652294e-09 1.59675428e-09 5.63530066e-09] [-1.89652294e-09 1.59675428e-09 -5.63530066e-09] [-1.89652294e-09 -1.59675428e-09 -5.63530066e-09] [ 1.89652294e-09 -1.59675428e-09 5.63530066e-09] [ 2.52224440e-09 -9.46626560e-10 1.33999752e-09] [-2.52224440e-09 -9.46626560e-10 -1.33999752e-09] [-2.52224440e-09 9.46626560e-10 -1.33999752e-09] [ 2.52224440e-09 9.46626560e-10 1.33999752e-09] [ 4.18088627e-09 -2.24938320e-09 -3.55644523e-09] [-4.18088627e-09 -2.24938320e-09 3.55644523e-09] [-4.18088627e-09 2.24938320e-09 3.55644523e-09] [ 4.18088627e-09 2.24938320e-09 -3.55644523e-09] [ 1.52816997e-09 -4.74122860e-09 1.18937952e-09] [-1.52816997e-09 -4.74122860e-09 -1.18937952e-09] [-1.52816997e-09 4.74122860e-09 -1.18937952e-09] [ 1.52816997e-09 4.74122860e-09 1.18937952e-09] [ 4.59222645e-09 7.11584601e-10 9.66736439e-09] [-4.59222645e-09 7.11584601e-10 -9.66736439e-09] [-4.59222645e-09 -7.11584601e-10 -9.66736439e-09] [ 4.59222645e-09 -7.11584601e-10 9.66736439e-09] [-3.50231265e-10 2.70000537e-09 -1.41044545e-09] [ 3.50231265e-10 2.70000537e-09 1.41044545e-09] [ 3.50231265e-10 -2.70000537e-09 1.41044545e-09] [-3.50231265e-10 -2.70000537e-09 -1.41044545e-09] [-8.15322415e-10 2.51187412e-09 2.57327213e-09] [ 8.15322415e-10 2.51187412e-09 -2.57327213e-09] [ 8.15322415e-10 -2.51187412e-09 -2.57327213e-09] [-8.15322415e-10 -2.51187412e-09 2.57327213e-09] [ 6.78090301e-10 2.93733325e-09 2.60076645e-09] [-6.78090301e-10 2.93733325e-09 -2.60076645e-09] [-6.78090301e-10 -2.93733325e-09 -2.60076645e-09] [ 6.78090301e-10 -2.93733325e-09 2.60076645e-09]] stress = [ 2.61148590e-11 -3.47179199e-11 -2.16790483e-11 3.33269995e-28 4.67249812e-11 1.31993822e-28] energy per atom = -26.102624752990142 =============================================== ==== 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 15:35:30 -156.499746 2.861967 BFGS: 1 15:35:30 -158.209607 3.638842 BFGS: 2 15:35:30 -158.864513 3.960465 BFGS: 3 15:35:30 -159.477459 4.168927 BFGS: 4 15:35:30 -160.091856 4.336075 BFGS: 5 15:35:30 -160.710243 4.490079 BFGS: 6 15:35:30 -161.330076 4.641547 BFGS: 7 15:35:30 -161.945581 4.794159 BFGS: 8 15:35:30 -162.547868 4.957840 BFGS: 9 15:35:30 -163.122054 5.136110 BFGS: 10 15:35:30 -163.646600 5.327179 BFGS: 11 15:35:30 -164.140236 5.506418 BFGS: 12 15:35:30 -164.638537 5.658000 BFGS: 13 15:35:30 -165.127406 5.794651 BFGS: 14 15:35:30 -165.608987 5.922744 BFGS: 15 15:35:31 -166.084183 6.044001 BFGS: 16 15:35:31 -166.556019 6.161666 BFGS: 17 15:35:31 -167.027583 6.280330 BFGS: 18 15:35:31 -167.502613 6.396974 BFGS: 19 15:35:31 -167.980514 6.513892 BFGS: 20 15:35:31 -168.464660 6.627759 BFGS: 21 15:35:31 -168.956776 6.739901 BFGS: 22 15:35:31 -169.457330 6.850336 BFGS: 23 15:35:31 -169.968129 6.959370 BFGS: 24 15:35:31 -170.490950 7.068101 BFGS: 25 15:35:31 -171.028078 7.176960 BFGS: 26 15:35:31 -171.579603 7.282414 BFGS: 27 15:35:31 -172.146207 7.386983 BFGS: 28 15:35:31 -172.728966 7.490788 BFGS: 29 15:35:32 -173.329011 7.596495 BFGS: 30 15:35:32 -173.948459 7.701659 BFGS: 31 15:35:32 -174.587660 7.805108 BFGS: 32 15:35:32 -175.247350 7.908542 BFGS: 33 15:35:32 -175.928777 8.012175 BFGS: 34 15:35:32 -176.634605 8.114407 BFGS: 35 15:35:32 -177.364264 8.216707 BFGS: 36 15:35:32 -178.117643 8.318986 BFGS: 37 15:35:32 -178.896440 8.422263 BFGS: 38 15:35:32 -179.700960 8.525200 BFGS: 39 15:35:32 -180.533004 8.630728 BFGS: 40 15:35:32 -181.394285 8.736422 BFGS: 41 15:35:33 -182.286374 8.841314 BFGS: 42 15:35:33 -183.210355 8.947095 BFGS: 43 15:35:33 -184.168633 9.054510 BFGS: 44 15:35:33 -185.163527 9.162430 BFGS: 45 15:35:33 -186.198277 9.271650 BFGS: 46 15:35:33 -187.275796 9.386186 BFGS: 47 15:35:33 -188.402281 9.499200 BFGS: 48 15:35:33 -189.579819 9.613111 BFGS: 49 15:35:33 -190.812068 9.727922 BFGS: 50 15:35:33 -192.105274 9.847817 BFGS: 51 15:35:33 -193.466862 9.968686 BFGS: 52 15:35:34 -194.904055 10.090503 BFGS: 53 15:35:34 -196.424791 10.212885 BFGS: 54 15:35:34 -198.039871 10.338134 BFGS: 55 15:35:34 -199.760432 10.465001 BFGS: 56 15:35:34 -201.600120 10.595780 BFGS: 57 15:35:34 -203.576305 10.730330 BFGS: 58 15:35:34 -205.700355 10.887227 BFGS: 59 15:35:34 -207.985156 11.026795 BFGS: 60 15:35:34 -210.454135 11.170792 BFGS: 61 15:35:34 -213.120951 11.314242 BFGS: 62 15:35:34 -216.010343 11.456613 BFGS: 63 15:35:35 -219.151385 11.602340 BFGS: 64 15:35:35 -222.620665 11.738000 BFGS: 65 15:35:35 -226.718427 11.864249 BFGS: 66 15:35:35 -232.118674 11.967128 BFGS: 67 15:35:35 -235.327729 11.879156 BFGS: 68 15:35:35 -241.125328 12.068898 BFGS: 69 15:35:35 -245.094084 12.183663 BFGS: 70 15:35:35 -249.669309 12.274343 BFGS: 71 15:35:36 -254.747257 12.428570 BFGS: 72 15:35:36 -257.562940 12.497124 BFGS: 73 15:35:36 -260.498558 12.586179 BFGS: 74 15:35:36 -263.364754 12.674724 BFGS: 75 15:35:36 -266.181600 12.753192 BFGS: 76 15:35:36 -268.999895 12.820749 BFGS: 77 15:35:36 -271.840621 12.876179 BFGS: 78 15:35:36 -274.698211 12.918551 BFGS: 79 15:35:36 -277.557195 12.949114 BFGS: 80 15:35:37 -280.400084 12.960386 BFGS: 81 15:35:37 -283.212080 12.953300 BFGS: 82 15:35:37 -285.965082 12.924704 BFGS: 83 15:35:37 -288.624067 12.865344 BFGS: 84 15:35:37 -291.151063 12.782624 BFGS: 85 15:35:37 -293.532737 12.685228 BFGS: 86 15:35:37 -295.793296 12.580250 BFGS: 87 15:35:37 -297.951695 12.473526 BFGS: 88 15:35:37 -300.058338 12.369408 BFGS: 89 15:35:38 -302.095085 12.275872 BFGS: 90 15:35:38 -304.159428 12.169679 BFGS: 91 15:35:38 -306.132419 12.088073 BFGS: 92 15:35:38 -308.159351 11.991434 BFGS: 93 15:35:38 -310.141060 11.906627 BFGS: 94 15:35:38 -312.126967 11.826657 BFGS: 95 15:35:38 -314.098772 11.740870 BFGS: 96 15:35:38 -316.053468 11.655426 BFGS: 97 15:35:38 -317.987393 11.732437 BFGS: 98 15:35:39 -319.898050 12.190311 BFGS: 99 15:35:39 -321.783036 12.653769 BFGS: 100 15:35:39 -323.647785 13.122352 BFGS: 101 15:35:39 -325.491336 13.594250 BFGS: 102 15:35:39 -327.317061 14.065866 BFGS: 103 15:35:39 -329.125575 14.541656 BFGS: 104 15:35:39 -330.923359 15.013605 BFGS: 105 15:35:39 -332.711583 15.483791 BFGS: 106 15:35:39 -334.492742 15.950585 BFGS: 107 15:35:40 -336.270406 16.411656 BFGS: 108 15:35:40 -338.044102 16.864085 BFGS: 109 15:35:40 -339.816501 17.306951 BFGS: 110 15:35:40 -341.590305 17.740263 BFGS: 111 15:35:40 -343.367524 18.159432 BFGS: 112 15:35:40 -345.145855 18.558005 BFGS: 113 15:35:40 -346.928095 18.941360 BFGS: 114 15:35:40 -348.708869 19.303381 BFGS: 115 15:35:41 -350.496211 19.646200 BFGS: 116 15:35:41 -352.278911 19.962213 BFGS: 117 15:35:41 -354.072337 20.263645 BFGS: 118 15:35:41 -355.856014 20.532850 BFGS: 119 15:35:41 -357.651256 20.790272 BFGS: 120 15:35:41 -359.434939 21.012416 BFGS: 121 15:35:41 -361.227896 21.216583 BFGS: 122 15:35:41 -363.012786 21.390058 BFGS: 123 15:35:42 -364.803986 21.538254 BFGS: 124 15:35:42 -366.589509 21.654952 BFGS: 125 15:35:42 -368.378172 21.740887 BFGS: 126 15:35:42 -370.163605 21.796778 BFGS: 127 15:35:42 -371.952938 21.819563 BFGS: 128 15:35:42 -373.743181 21.806836 BFGS: 129 15:35:42 -375.536673 21.755365 BFGS: 130 15:35:42 -377.329367 21.671056 BFGS: 131 15:35:42 -379.132341 21.540315 BFGS: 132 15:35:43 -380.939164 21.380859 BFGS: 133 15:35:43 -382.760564 21.174262 BFGS: 134 15:35:43 -384.589624 20.941523 BFGS: 135 15:35:43 -386.440311 20.658728 BFGS: 136 15:35:43 -388.303480 20.368666 BFGS: 137 15:35:43 -390.196208 20.020475 BFGS: 138 15:35:43 -392.103725 19.668146 BFGS: 139 15:35:43 -394.038941 19.269915 BFGS: 140 15:35:43 -395.990895 18.855386 BFGS: 141 15:35:44 -397.975352 18.389446 BFGS: 142 15:35:44 -399.982962 17.894169 BFGS: 143 15:35:44 -402.018700 17.336929 BFGS: 144 15:35:44 -404.042033 16.765222 BFGS: 145 15:35:44 -406.022486 16.175685 BFGS: 146 15:35:44 -407.923738 15.637612 BFGS: 147 15:35:44 -409.767082 15.090390 BFGS: 148 15:35:44 -411.550429 14.566638 BFGS: 149 15:35:44 -413.302331 14.101256 BFGS: 150 15:35:45 -415.015816 14.256477 BFGS: 151 15:35:45 -416.733267 14.517932 BFGS: 152 15:35:45 -418.424127 14.772534 BFGS: 153 15:35:45 -420.120794 14.894238 BFGS: 154 15:35:45 -421.823620 14.994609 BFGS: 155 15:35:45 -423.547887 14.962989 BFGS: 156 15:35:45 -425.277933 14.902624 BFGS: 157 15:35:45 -427.024783 14.739650 BFGS: 158 15:35:45 -428.768368 14.516293 BFGS: 159 15:35:46 -430.501322 14.226065 BFGS: 160 15:35:46 -432.207577 13.851223 BFGS: 161 15:35:46 -433.881016 13.776027 BFGS: 162 15:35:46 -435.522836 13.974663 BFGS: 163 15:35:46 -437.128870 14.180914 BFGS: 164 15:35:46 -438.706612 14.315447 BFGS: 165 15:35:46 -440.260128 14.457110 BFGS: 166 15:35:46 -441.800192 14.535523 BFGS: 167 15:35:47 -443.330446 14.620458 BFGS: 168 15:35:47 -444.860222 14.653236 BFGS: 169 15:35:47 -446.394126 14.693021 BFGS: 170 15:35:47 -447.938184 14.698444 BFGS: 171 15:35:47 -449.494474 14.705916 BFGS: 172 15:35:47 -451.067515 14.690134 BFGS: 173 15:35:47 -452.624191 14.674589 BFGS: 174 15:35:47 -454.143827 14.643146 BFGS: 175 15:35:48 -455.615940 15.324342 BFGS: 176 15:35:48 -457.006348 16.061869 BFGS: 177 15:35:48 -458.612514 17.035227 BFGS: 178 15:35:48 -460.123027 17.921169 BFGS: 179 15:35:48 -461.615147 18.802692 BFGS: 180 15:35:48 -463.095596 19.676246 BFGS: 181 15:35:48 -464.571955 20.563927 BFGS: 182 15:35:48 -466.043436 21.455947 BFGS: 183 15:35:49 -467.510977 22.360780 BFGS: 184 15:35:49 -468.977363 23.270907 BFGS: 185 15:35:49 -470.442982 24.200872 BFGS: 186 15:35:49 -471.910111 25.128267 BFGS: 187 15:35:49 -473.375561 26.079052 BFGS: 188 15:35:49 -474.844207 27.025042 BFGS: 189 15:35:49 -476.314334 27.999309 BFGS: 190 15:35:49 -477.786201 28.955923 BFGS: 191 15:35:50 -479.262435 29.956737 BFGS: 192 15:35:50 -480.746032 30.928126 BFGS: 193 15:35:50 -482.234711 31.955484 BFGS: 194 15:35:50 -483.730888 32.924487 BFGS: 195 15:35:50 -485.240797 33.993890 BFGS: 196 15:35:50 -486.753298 34.952434 BFGS: 197 15:35:50 -488.287137 36.061439 BFGS: 198 15:35:51 -489.819290 37.023323 BFGS: 199 15:35:51 -491.368482 38.108225 BFGS: 200 15:35:51 -492.907118 39.083221 BFGS: 201 15:35:51 -494.434055 40.098825 BFGS: 202 15:35:51 -495.949268 41.048044 BFGS: 203 15:35:51 -497.458939 41.995558 BFGS: 204 15:35:51 -498.961592 42.903348 BFGS: 205 15:35:51 -500.458994 43.780872 BFGS: 206 15:35:52 -501.954732 44.632043 BFGS: 207 15:35:52 -503.447385 45.443736 BFGS: 208 15:35:52 -504.941536 46.214925 BFGS: 209 15:35:52 -506.431429 46.953253 BFGS: 210 15:35:52 -507.928248 47.612522 BFGS: 211 15:35:52 -509.418068 48.284536 BFGS: 212 15:35:52 -510.920174 48.814131 BFGS: 213 15:35:53 -512.414198 49.393092 BFGS: 214 15:35:53 -513.921532 49.811006 BFGS: 215 15:35:53 -515.426293 50.253738 BFGS: 216 15:35:53 -516.916083 50.555404 BFGS: 217 15:35:53 -518.406319 50.848080 BFGS: 218 15:35:53 -519.881536 51.024588 BFGS: 219 15:35:53 -521.356394 51.167766 BFGS: 220 15:35:54 -522.824300 51.219136 BFGS: 221 15:35:54 -524.294272 51.230181 BFGS: 222 15:35:54 -525.766207 51.162911 BFGS: 223 15:35:54 -527.247285 51.055738 BFGS: 224 15:35:54 -528.733730 50.887886 BFGS: 225 15:35:54 -530.232092 50.686919 BFGS: 226 15:35:54 -531.733318 50.462428 BFGS: 227 15:35:55 -533.227696 50.253238 BFGS: 228 15:35:55 -534.683645 50.003623 BFGS: 229 15:35:55 -536.126194 49.755600 BFGS: 230 15:35:55 -537.480605 49.542382 BFGS: 231 15:35:55 -538.834646 49.106702 BFGS: 232 15:35:55 -540.109638 48.792910 BFGS: 233 15:35:55 -541.431850 48.051335 BFGS: 234 15:35:56 -542.812186 47.254571 BFGS: 235 15:35:56 -544.281616 46.155647 BFGS: 236 15:35:56 -545.809103 44.906560 BFGS: 237 15:35:56 -547.388778 43.569006 BFGS: 238 15:35:56 -549.011025 42.037743 BFGS: 239 15:35:56 -550.656927 40.537816 BFGS: 240 15:35:57 -552.334444 38.848281 BFGS: 241 15:35:57 -554.020935 37.238852 BFGS: 242 15:35:57 -555.734098 35.457554 BFGS: 243 15:35:57 -557.446566 33.803293 BFGS: 244 15:35:57 -559.194666 33.351869 BFGS: 245 15:35:57 -560.930697 33.450029 BFGS: 246 15:35:58 -562.719528 33.495923 BFGS: 247 15:35:58 -564.470972 33.426458 BFGS: 248 15:35:58 -566.309231 33.311045 BFGS: 249 15:35:58 -568.076727 33.043936 BFGS: 250 15:35:58 -569.962606 32.739442 BFGS: 251 15:35:59 -571.792938 32.269536 BFGS: 252 15:35:59 -573.738830 31.743677 BFGS: 253 15:35:59 -575.703563 31.072559 BFGS: 254 15:35:59 -577.784864 30.329762 BFGS: 255 15:35:59 -579.962896 29.454072 BFGS: 256 15:36:00 -582.279041 28.493573 BFGS: 257 15:36:00 -584.770390 28.165148 BFGS: 258 15:36:00 -587.428612 28.139931 BFGS: 259 15:36:00 -590.336043 28.756568 BFGS: 260 15:36:00 -593.427202 29.391281 BFGS: 261 15:36:00 -596.782440 30.056138 BFGS: 262 15:36:00 -600.288427 30.754100 BFGS: 263 15:36:00 -603.876091 31.470375 BFGS: 264 15:36:00 -607.485895 32.188276 BFGS: 265 15:36:00 -611.074187 32.900849 BFGS: 266 15:36:01 -614.708856 33.597008 BFGS: 267 15:36:01 -618.315519 34.279753 BFGS: 268 15:36:01 -622.010672 34.939810 BFGS: 269 15:36:01 -625.626065 35.585546 BFGS: 270 15:36:01 -629.397305 36.185420 BFGS: 271 15:36:01 -632.980262 36.718303 BFGS: 272 15:36:02 -636.665060 37.140323 BFGS: 273 15:36:02 -640.191489 37.410845 BFGS: 274 15:36:02 -643.483158 37.425300 BFGS: 275 15:36:02 -646.674694 37.050688 BFGS: 276 15:36:03 -649.768944 36.127955 BFGS: 277 15:36:03 -653.124308 34.245796 BFGS: 278 15:36:03 -655.767750 32.105127 BFGS: 279 15:36:03 -658.137534 29.842979 BFGS: 280 15:36:03 -660.327604 27.629308 BFGS: 281 15:36:04 -662.442904 25.459413 BFGS: 282 15:36:04 -664.443617 23.382008 BFGS: 283 15:36:04 -666.405774 21.375364 BFGS: 284 15:36:04 -668.296094 20.201045 BFGS: 285 15:36:05 -670.166033 19.792498 BFGS: 286 15:36:05 -671.997726 19.474462 BFGS: 287 15:36:05 -673.820168 19.099960 BFGS: 288 15:36:05 -675.622020 18.787586 BFGS: 289 15:36:06 -677.418035 18.451149 BFGS: 290 15:36:06 -679.203070 18.151266 BFGS: 291 15:36:06 -680.977593 17.851850 BFGS: 292 15:36:06 -682.736592 17.575675 BFGS: 293 15:36:06 -684.477337 17.306725 BFGS: 294 15:36:07 -686.193909 17.058734 BFGS: 295 15:36:07 -687.884614 16.823696 BFGS: 296 15:36:07 -689.546819 16.604275 BFGS: 297 15:36:07 -691.179590 16.399316 BFGS: 298 15:36:07 -692.785331 16.206757 BFGS: 299 15:36:08 -694.363851 16.025106 BFGS: 300 15:36:08 -695.918183 15.855598 BFGS: 301 15:36:08 -697.451522 15.691076 BFGS: 302 15:36:08 -698.968654 15.529338 BFGS: 303 15:36:08 -700.471813 15.366987 BFGS: 304 15:36:09 -701.963173 15.280085 BFGS: 305 15:36:09 -703.445796 15.370678 BFGS: 306 15:36:09 -704.920519 15.430137 BFGS: 307 15:36:09 -706.389017 15.452331 BFGS: 308 15:36:09 -707.853304 15.446499 BFGS: 309 15:36:10 -709.313463 15.402931 BFGS: 310 15:36:10 -710.768609 15.316478 BFGS: 311 15:36:10 -712.219555 15.200409 BFGS: 312 15:36:10 -713.664354 15.028485 BFGS: 313 15:36:11 -715.103007 14.813039 BFGS: 314 15:36:11 -716.534821 14.552699 BFGS: 315 15:36:11 -717.958959 14.237085 BFGS: 316 15:36:11 -719.375935 13.881428 BFGS: 317 15:36:12 -720.787997 13.466368 BFGS: 318 15:36:12 -722.196070 13.244855 BFGS: 319 15:36:12 -723.603005 13.199289 BFGS: 320 15:36:12 -725.012325 13.173520 BFGS: 321 15:36:12 -726.427559 13.165684 BFGS: 322 15:36:13 -727.853340 13.176126 BFGS: 323 15:36:13 -729.294483 13.201265 BFGS: 324 15:36:13 -730.720779 13.236829 BFGS: 325 15:36:13 -732.105387 13.282166 BFGS: 326 15:36:14 -733.461321 13.330133 BFGS: 327 15:36:14 -734.796544 13.379990 BFGS: 328 15:36:14 -736.122986 13.427981 BFGS: 329 15:36:14 -737.448034 13.473569 BFGS: 330 15:36:14 -738.780897 13.512924 BFGS: 331 15:36:15 -740.128177 13.545581 BFGS: 332 15:36:15 -741.499777 13.566424 BFGS: 333 15:36:15 -742.903338 13.569086 BFGS: 334 15:36:15 -744.347313 13.548132 BFGS: 335 15:36:15 -745.838404 13.495024 BFGS: 336 15:36:16 -747.378127 13.405886 BFGS: 337 15:36:16 -748.955609 13.271984 BFGS: 338 15:36:16 -750.584035 13.269418 BFGS: 339 15:36:16 -752.258323 13.401983 BFGS: 340 15:36:17 -753.971369 13.502732 BFGS: 341 15:36:17 -755.720148 13.564641 BFGS: 342 15:36:17 -757.500038 13.580914 BFGS: 343 15:36:17 -759.305113 13.548378 BFGS: 344 15:36:17 -761.137652 13.464774 BFGS: 345 15:36:17 -762.990962 13.321649 BFGS: 346 15:36:18 -764.867426 13.126892 BFGS: 347 15:36:18 -766.758697 13.715443 BFGS: 348 15:36:18 -768.662857 14.739282 BFGS: 349 15:36:18 -770.567852 15.685496 BFGS: 350 15:36:19 -772.465781 16.453424 BFGS: 351 15:36:19 -774.359851 16.969857 BFGS: 352 15:36:19 -776.250458 17.195994 BFGS: 353 15:36:19 -778.152899 17.112063 BFGS: 354 15:36:19 -779.987533 16.756062 BFGS: 355 15:36:20 -781.561410 16.245503 BFGS: 356 15:36:20 -782.957331 15.662457 BFGS: 357 15:36:20 -784.221711 15.051766 BFGS: 358 15:36:20 -785.379728 14.448718 BFGS: 359 15:36:20 -786.449761 13.869412 BFGS: 360 15:36:21 -787.444616 13.324176 BFGS: 361 15:36:21 -788.374569 12.816766 BFGS: 362 15:36:21 -789.247730 12.346328 BFGS: 363 15:36:21 -790.068958 11.910906 BFGS: 364 15:36:22 -790.843180 11.519358 BFGS: 365 15:36:22 -791.574725 11.153386 BFGS: 366 15:36:22 -792.266173 10.822296 BFGS: 367 15:36:22 -792.921033 10.519694 BFGS: 368 15:36:22 -793.540794 10.303863 BFGS: 369 15:36:23 -794.127944 10.301917 BFGS: 370 15:36:23 -794.683821 10.322987 BFGS: 371 15:36:23 -795.210255 10.358279 BFGS: 372 15:36:23 -795.707904 10.421337 BFGS: 373 15:36:23 -796.178729 10.505565 BFGS: 374 15:36:24 -796.623503 10.623374 BFGS: 375 15:36:24 -797.043938 10.766493 BFGS: 376 15:36:24 -797.440815 10.947628 BFGS: 377 15:36:24 -797.815943 11.154524 BFGS: 378 15:36:25 -798.171554 11.401376 BFGS: 379 15:36:25 -798.509986 11.673427 BFGS: 380 15:36:25 -798.834141 11.973430 BFGS: 381 15:36:25 -799.147411 12.291680 BFGS: 382 15:36:25 -799.453812 12.628391 BFGS: 383 15:36:25 -799.757456 12.974641 BFGS: 384 15:36:26 -800.062955 13.323445 BFGS: 385 15:36:26 -800.374564 13.675947 BFGS: 386 15:36:26 -800.695487 14.014167 BFGS: 387 15:36:26 -801.029206 14.346210 BFGS: 388 15:36:27 -801.378136 14.657679 BFGS: 389 15:36:27 -801.743408 14.948220 BFGS: 390 15:36:27 -802.126575 15.211437 BFGS: 391 15:36:27 -802.528281 15.451173 BFGS: 392 15:36:28 -802.948885 15.656374 BFGS: 393 15:36:28 -803.387984 15.839620 BFGS: 394 15:36:28 -803.845261 15.978997 BFGS: 395 15:36:28 -804.319651 16.098852 BFGS: 396 15:36:28 -804.812166 16.169308 BFGS: 397 15:36:29 -805.320167 16.225772 BFGS: 398 15:36:29 -805.844547 16.224282 BFGS: 399 15:36:29 -806.381813 16.222361 BFGS: 400 15:36:29 -806.932052 16.145396 BFGS: 401 15:36:30 -807.437163 16.098517 BFGS: 402 15:36:30 -807.895637 15.974149 BFGS: 403 15:36:30 -808.327418 15.911177 BFGS: 404 15:36:30 -808.726506 15.764891 BFGS: 405 15:36:30 -809.110934 15.687411 BFGS: 406 15:36:30 -809.473274 15.541317 BFGS: 407 15:36:30 -809.827220 15.447678 BFGS: 408 15:36:30 -810.167664 15.315942 BFGS: 409 15:36:30 -810.502094 15.212182 BFGS: 410 15:36:31 -810.827898 15.092199 BFGS: 411 15:36:31 -811.148286 14.984247 BFGS: 412 15:36:31 -811.461323 14.868111 BFGS: 413 15:36:31 -811.768450 14.756072 BFGS: 414 15:36:31 -812.068449 14.636656 BFGS: 415 15:36:31 -812.361657 14.518616 BFGS: 416 15:36:31 -812.647634 14.392380 BFGS: 417 15:36:31 -812.926555 14.261994 BFGS: 418 15:36:31 -813.198394 14.125298 BFGS: 419 15:36:31 -813.463929 13.977560 BFGS: 420 15:36:31 -813.722910 13.824700 BFGS: 421 15:36:31 -813.976461 13.659113 BFGS: 422 15:36:31 -814.224787 13.483720 BFGS: 423 15:36:31 -814.468567 13.296797 BFGS: 424 15:36:31 -814.707725 13.098897 BFGS: 425 15:36:31 -814.942896 12.889444 BFGS: 426 15:36:32 -815.174357 12.665945 BFGS: 427 15:36:32 -815.402227 12.431638 BFGS: 428 15:36:32 -815.626919 12.182602 BFGS: 429 15:36:32 -815.848888 11.920354 BFGS: 430 15:36:32 -816.067946 11.646134 BFGS: 431 15:36:32 -816.284897 11.358825 BFGS: 432 15:36:32 -816.500047 11.062303 BFGS: 433 15:36:32 -816.713825 10.759457 BFGS: 434 15:36:32 -816.928179 10.454323 BFGS: 435 15:36:32 -817.145361 10.156547 BFGS: 436 15:36:32 -817.368950 9.872353 BFGS: 437 15:36:32 -817.601767 9.618722 BFGS: 438 15:36:32 -817.847517 9.407152 BFGS: 439 15:36:32 -818.106300 9.258569 BFGS: 440 15:36:33 -818.376861 9.184819 BFGS: 441 15:36:33 -818.654545 9.190076 BFGS: 442 15:36:33 -818.934579 9.277928 BFGS: 443 15:36:33 -819.210988 9.452131 BFGS: 444 15:36:33 -819.479288 9.709270 BFGS: 445 15:36:33 -819.740197 10.065680 BFGS: 446 15:36:33 -820.005132 10.509903 BFGS: 447 15:36:33 -820.302082 11.046021 BFGS: 448 15:36:33 -820.632442 11.296443 BFGS: 449 15:36:33 -820.985716 11.260927 BFGS: 450 15:36:33 -821.304767 10.746886 BFGS: 451 15:36:33 -821.567766 10.245358 BFGS: 452 15:36:33 -821.776500 9.616084 BFGS: 453 15:36:33 -821.947105 9.156546 BFGS: 454 15:36:33 -822.097891 8.700739 BFGS: 455 15:36:33 -822.236629 8.301277 BFGS: 456 15:36:34 -822.364703 7.913354 BFGS: 457 15:36:34 -822.483733 7.546671 BFGS: 458 15:36:34 -822.593470 7.191055 BFGS: 459 15:36:34 -822.694797 6.842112 BFGS: 460 15:36:34 -822.788225 6.497998 BFGS: 461 15:36:34 -822.875494 6.155056 BFGS: 462 15:36:34 -822.959462 5.812395 BFGS: 463 15:36:34 -823.046401 5.461212 BFGS: 464 15:36:34 -823.149068 5.091892 BFGS: 465 15:36:34 -823.288468 4.715286 BFGS: 466 15:36:34 -823.480552 4.579137 BFGS: 467 15:36:34 -823.754476 4.647585 BFGS: 468 15:36:34 -823.920192 4.562990 BFGS: 469 15:36:34 -824.080211 4.458806 BFGS: 470 15:36:34 -824.248293 4.496781 BFGS: 471 15:36:34 -824.428361 4.480433 BFGS: 472 15:36:34 -824.628628 4.399877 BFGS: 473 15:36:34 -824.793579 4.265711 BFGS: 474 15:36:34 -824.939709 4.111402 BFGS: 475 15:36:34 -825.076002 4.160973 BFGS: 476 15:36:35 -825.203466 4.138449 BFGS: 477 15:36:35 -825.317087 4.070911 BFGS: 478 15:36:35 -825.382663 3.906893 BFGS: 479 15:36:35 -825.441495 3.824113 BFGS: 480 15:36:35 -825.505302 4.235321 BFGS: 481 15:36:35 -825.559640 4.631079 BFGS: 482 15:36:35 -825.623494 5.071444 BFGS: 483 15:36:35 -825.686890 5.268243 BFGS: 484 15:36:35 -825.750340 5.293748 BFGS: 485 15:36:35 -825.803387 5.207035 BFGS: 486 15:36:35 -825.853443 5.073955 BFGS: 487 15:36:36 -825.904270 4.921069 BFGS: 488 15:36:36 -825.960823 4.747979 BFGS: 489 15:36:36 -826.025739 4.566597 BFGS: 490 15:36:36 -826.100886 4.378134 BFGS: 491 15:36:36 -826.191494 4.180582 BFGS: 492 15:36:36 -826.292692 3.992475 BFGS: 493 15:36:36 -826.397003 3.828857 BFGS: 494 15:36:36 -826.493611 3.692114 BFGS: 495 15:36:36 -826.577483 3.588164 BFGS: 496 15:36:36 -826.649072 3.497793 BFGS: 497 15:36:36 -826.713735 3.412177 BFGS: 498 15:36:36 -826.775017 3.328817 BFGS: 499 15:36:36 -826.833832 3.250880 BFGS: 500 15:36:36 -826.892266 3.178120 BFGS: 501 15:36:37 -826.954599 3.165280 BFGS: 502 15:36:37 -827.051949 2.819719 BFGS: 503 15:36:37 -827.148791 2.566791 BFGS: 504 15:36:37 -827.252400 2.398514 BFGS: 505 15:36:37 -827.363710 2.245431 BFGS: 506 15:36:37 -827.482907 2.105562 BFGS: 507 15:36:37 -827.608454 1.967858 BFGS: 508 15:36:37 -827.739753 1.835722 BFGS: 509 15:36:37 -827.874694 1.747071 BFGS: 510 15:36:37 -828.011912 1.709317 BFGS: 511 15:36:37 -828.149178 1.655298 BFGS: 512 15:36:37 -828.285294 1.610983 BFGS: 513 15:36:37 -828.418214 1.545339 BFGS: 514 15:36:37 -828.549314 1.514009 BFGS: 515 15:36:37 -828.673646 1.426846 BFGS: 516 15:36:37 -828.796056 1.529242 BFGS: 517 15:36:37 -828.910290 1.599968 BFGS: 518 15:36:37 -829.020436 1.719265 BFGS: 519 15:36:37 -829.122873 1.773916 BFGS: 520 15:36:37 -829.220070 1.863364 BFGS: 521 15:36:38 -829.310387 1.893648 BFGS: 522 15:36:38 -829.395470 1.954549 BFGS: 523 15:36:38 -829.474762 1.951537 BFGS: 524 15:36:38 -829.549518 1.989796 BFGS: 525 15:36:38 -829.619544 1.957214 BFGS: 526 15:36:38 -829.685810 1.965360 BFGS: 527 15:36:38 -829.748242 1.910692 BFGS: 528 15:36:38 -829.807714 1.882426 BFGS: 529 15:36:38 -829.863937 1.821211 BFGS: 530 15:36:38 -829.917327 1.758122 BFGS: 531 15:36:38 -829.967915 1.674677 BFGS: 532 15:36:38 -830.015835 1.583297 BFGS: 533 15:36:38 -830.060988 1.485074 BFGS: 534 15:36:38 -830.103342 1.371871 BFGS: 535 15:36:38 -830.142876 1.258811 BFGS: 536 15:36:38 -830.179052 1.125276 BFGS: 537 15:36:38 -830.211875 1.049437 BFGS: 538 15:36:38 -830.240890 1.035460 BFGS: 539 15:36:38 -830.266059 1.028120 BFGS: 540 15:36:38 -830.287204 1.006492 BFGS: 541 15:36:39 -830.304486 0.999089 BFGS: 542 15:36:39 -830.318527 0.966890 BFGS: 543 15:36:39 -830.330803 0.970826 BFGS: 544 15:36:39 -830.343567 0.960269 BFGS: 545 15:36:39 -830.361611 1.037416 BFGS: 546 15:36:39 -830.389849 1.139276 BFGS: 547 15:36:39 -830.425356 1.060583 BFGS: 548 15:36:39 -830.451299 0.981721 BFGS: 549 15:36:39 -830.468451 1.038160 BFGS: 550 15:36:39 -830.485686 1.021773 BFGS: 551 15:36:39 -830.507596 1.053015 BFGS: 552 15:36:39 -830.542441 1.046258 BFGS: 553 15:36:39 -830.569056 1.120719 BFGS: 554 15:36:39 -830.594739 1.179003 BFGS: 555 15:36:39 -830.623575 1.292617 BFGS: 556 15:36:39 -830.646895 1.374318 BFGS: 557 15:36:39 -830.670905 1.495323 BFGS: 558 15:36:39 -830.686310 1.514176 BFGS: 559 15:36:39 -830.696968 1.513753 BFGS: 560 15:36:40 -830.704076 1.506375 BFGS: 561 15:36:40 -830.708313 1.486196 BFGS: 562 15:36:40 -830.710629 1.473052 BFGS: 563 15:36:40 -830.712419 1.438496 BFGS: 564 15:36:40 -830.714243 1.414197 BFGS: 565 15:36:40 -830.716385 1.375449 BFGS: 566 15:36:40 -830.719285 1.338239 BFGS: 567 15:36:40 -830.724364 1.289464 BFGS: 568 15:36:40 -830.734003 1.239266 BFGS: 569 15:36:40 -830.751595 1.204300 BFGS: 570 15:36:40 -830.779798 1.185283 BFGS: 571 15:36:40 -830.815745 1.116056 BFGS: 572 15:36:40 -830.847332 0.902372 BFGS: 573 15:36:40 -830.875784 0.590729 BFGS: 574 15:36:40 -830.888519 0.419800 BFGS: 575 15:36:40 -830.893575 0.165395 BFGS: 576 15:36:40 -830.894680 0.094881 BFGS: 577 15:36:40 -830.895063 0.107153 BFGS: 578 15:36:40 -830.895290 0.101519 BFGS: 579 15:36:41 -830.895527 0.108388 BFGS: 580 15:36:41 -830.895713 0.108680 BFGS: 581 15:36:41 -830.895983 0.105978 BFGS: 582 15:36:41 -830.896313 0.111959 BFGS: 583 15:36:41 -830.896738 0.106056 BFGS: 584 15:36:41 -830.897067 0.079023 BFGS: 585 15:36:41 -830.897227 0.041701 BFGS: 586 15:36:41 -830.897276 0.016560 BFGS: 587 15:36:41 -830.897288 0.005419 BFGS: 588 15:36:41 -830.897291 0.001995 BFGS: 589 15:36:41 -830.897291 0.000518 BFGS: 590 15:36:41 -830.897291 0.000149 BFGS: 591 15:36:41 -830.897291 0.000039 BFGS: 592 15:36:41 -830.897291 0.000019 BFGS: 593 15:36:41 -830.897291 0.000005 BFGS: 594 15:36:41 -830.897291 0.000002 BFGS: 595 15:36:41 -830.897291 0.000001 BFGS: 596 15:36:41 -830.897291 0.000001 BFGS: 597 15:36:41 -830.897291 0.000000 BFGS: 598 15:36:41 -830.897291 0.000000 BFGS: 599 15:36:42 -830.897291 0.000000 BFGS: 600 15:36:42 -830.897291 0.000000 BFGS: 601 15:36:42 -830.897291 0.000000 BFGS: 602 15:36:42 -830.897291 0.000000 BFGS: 603 15:36:42 -830.897291 0.000000 BFGS: 604 15:36:42 -830.897291 0.000000 BFGS: 605 15:36:42 -830.897291 0.000000 Minimization converged after 605 steps. Maximum force component: 1.2923732572952166e-08 eV/Angstrom Maximum stress component: 1.5560086572975958e-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([[7.884455288685443, 9.32085058991086e-18, 1.8476839642729843], [2.998123199872483e-17, 5.7152984625783585, -9.349689188205891e-17], [-9.617319704481687, -7.221085546455973e-17, 4.493125150800733]]) forces = [[-1.23427749e-08 -5.74504030e-09 -4.73090285e-09] [ 1.23427749e-08 -5.74504030e-09 4.73090285e-09] [ 1.23427749e-08 5.74504030e-09 4.73090285e-09] [-1.23427749e-08 5.74504030e-09 -4.73090285e-09] [-8.11933647e-09 -3.00276460e-10 -4.13019187e-09] [ 8.11933647e-09 -3.00276460e-10 4.13019187e-09] [ 8.11933647e-09 3.00276460e-10 4.13019187e-09] [-8.11933647e-09 3.00276460e-10 -4.13019187e-09] [ 5.44478990e-09 -2.00422833e-09 9.03980512e-09] [-5.44478990e-09 -2.00422833e-09 -9.03980512e-09] [-5.44478990e-09 2.00422833e-09 -9.03980512e-09] [ 5.44478990e-09 2.00422833e-09 9.03980512e-09] [-1.26944064e-09 6.56143761e-09 2.30928955e-10] [ 1.26944064e-09 6.56143761e-09 -2.30928955e-10] [ 1.26944064e-09 -6.56143761e-09 -2.30928955e-10] [-1.26944064e-09 -6.56143761e-09 2.30928955e-10] [-3.93923829e-09 -3.16870954e-09 -1.99172294e-09] [ 3.93923829e-09 -3.16870954e-09 1.99172294e-09] [ 3.93923829e-09 3.16870954e-09 1.99172294e-09] [-3.93923829e-09 3.16870954e-09 -1.99172294e-09] [ 2.59596550e-09 -4.21877878e-10 3.32829409e-09] [-2.59596550e-09 -4.21877878e-10 -3.32829409e-09] [-2.59596550e-09 4.21877878e-10 -3.32829409e-09] [ 2.59596550e-09 4.21877878e-10 3.32829409e-09] [-2.84394327e-10 8.13917568e-09 9.92852536e-09] [ 2.84394327e-10 8.13917568e-09 -9.92852536e-09] [ 2.84394327e-10 -8.13917568e-09 -9.92852536e-09] [-2.84394327e-10 -8.13917568e-09 9.92852536e-09] [-1.29237326e-08 2.52596597e-09 -3.68488302e-09] [ 1.29237326e-08 2.52596597e-09 3.68488302e-09] [ 1.29237326e-08 -2.52596597e-09 3.68488302e-09] [-1.29237326e-08 -2.52596597e-09 -3.68488302e-09]] stress = [-1.34776486e-10 1.01509701e-11 3.24299644e-11 -7.96959436e-28 1.55600866e-10 7.39421863e-28] energy per atom = -25.965540343055796 =============================================== ==== 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 15:36:44 -148.117550 3.079586 BFGS: 1 15:36:44 -149.845743 2.872988 BFGS: 2 15:36:44 -150.665857 3.309867 BFGS: 3 15:36:44 -151.413558 3.564497 BFGS: 4 15:36:44 -152.166644 3.781817 BFGS: 5 15:36:44 -152.924262 3.988931 BFGS: 6 15:36:44 -153.683776 4.200073 BFGS: 7 15:36:45 -154.442810 4.412209 BFGS: 8 15:36:45 -155.199326 4.630552 BFGS: 9 15:36:45 -155.950476 4.852038 BFGS: 10 15:36:45 -156.693360 5.077484 BFGS: 11 15:36:45 -157.423070 5.304119 BFGS: 12 15:36:45 -158.148850 5.530160 BFGS: 13 15:36:45 -158.872065 5.754061 BFGS: 14 15:36:45 -159.594315 5.974121 BFGS: 15 15:36:45 -160.319496 6.192912 BFGS: 16 15:36:45 -161.051511 6.406696 BFGS: 17 15:36:45 -161.797193 6.613962 BFGS: 18 15:36:45 -162.563423 6.810051 BFGS: 19 15:36:45 -163.361573 7.001980 BFGS: 20 15:36:45 -164.206079 7.185518 BFGS: 21 15:36:45 -165.116267 7.354473 BFGS: 22 15:36:45 -166.118740 7.512824 BFGS: 23 15:36:45 -167.250023 7.656088 BFGS: 24 15:36:45 -168.556656 7.777969 BFGS: 25 15:36:45 -170.094199 7.875976 BFGS: 26 15:36:45 -171.916370 7.941120 BFGS: 27 15:36:45 -174.053673 7.955688 BFGS: 28 15:36:45 -176.482712 7.893265 BFGS: 29 15:36:45 -179.110306 7.736654 BFGS: 30 15:36:45 -181.565142 7.350350 BFGS: 31 15:36:45 -183.187944 6.757854 BFGS: 32 15:36:45 -184.603931 6.685492 BFGS: 33 15:36:45 -185.946715 6.804407 BFGS: 34 15:36:45 -187.277857 7.524785 BFGS: 35 15:36:45 -188.612156 8.256917 BFGS: 36 15:36:46 -189.965628 8.933362 BFGS: 37 15:36:46 -191.353102 9.553153 BFGS: 38 15:36:46 -192.791629 10.109121 BFGS: 39 15:36:46 -194.299454 10.599757 BFGS: 40 15:36:46 -195.899758 11.017895 BFGS: 41 15:36:46 -197.620197 11.362457 BFGS: 42 15:36:46 -199.493309 11.629512 BFGS: 43 15:36:46 -201.556774 11.826924 BFGS: 44 15:36:46 -203.854176 11.960847 BFGS: 45 15:36:46 -206.433774 12.049833 BFGS: 46 15:36:46 -209.339037 12.113024 BFGS: 47 15:36:46 -212.614478 12.166234 BFGS: 48 15:36:46 -216.207343 12.226533 BFGS: 49 15:36:46 -220.033467 12.295409 BFGS: 50 15:36:46 -224.036454 12.363687 BFGS: 51 15:36:46 -228.111154 12.406906 BFGS: 52 15:36:46 -232.136779 12.410082 BFGS: 53 15:36:46 -236.059641 12.392375 BFGS: 54 15:36:46 -239.998962 12.367753 BFGS: 55 15:36:46 -244.007359 12.286551 BFGS: 56 15:36:46 -248.059544 12.103359 BFGS: 57 15:36:46 -252.217404 11.703047 BFGS: 58 15:36:47 -256.074899 11.119861 BFGS: 59 15:36:47 -259.608366 9.900065 BFGS: 60 15:36:47 -262.570817 8.920121 BFGS: 61 15:36:47 -265.195089 8.482061 BFGS: 62 15:36:47 -267.576012 8.066644 BFGS: 63 15:36:47 -269.864543 7.717864 BFGS: 64 15:36:47 -272.022624 7.352141 BFGS: 65 15:36:47 -274.150940 7.055679 BFGS: 66 15:36:47 -276.095350 6.912064 BFGS: 67 15:36:47 -278.043222 6.725234 BFGS: 68 15:36:47 -279.800154 6.678470 BFGS: 69 15:36:47 -281.537987 7.032487 BFGS: 70 15:36:47 -283.179318 7.378779 BFGS: 71 15:36:47 -284.820029 7.646372 BFGS: 72 15:36:48 -286.408556 7.896809 BFGS: 73 15:36:48 -288.010811 8.113999 BFGS: 74 15:36:48 -289.581049 8.348222 BFGS: 75 15:36:48 -291.162915 8.554537 BFGS: 76 15:36:48 -292.751356 8.819791 BFGS: 77 15:36:48 -294.320698 9.027717 BFGS: 78 15:36:48 -295.817204 9.312802 BFGS: 79 15:36:48 -297.249725 9.437574 BFGS: 80 15:36:48 -298.621346 9.692736 BFGS: 81 15:36:48 -299.922401 9.630934 BFGS: 82 15:36:48 -301.201766 9.753499 BFGS: 83 15:36:48 -302.463299 9.558230 BFGS: 84 15:36:48 -303.743265 9.544065 BFGS: 85 15:36:48 -305.018046 9.280789 BFGS: 86 15:36:49 -306.296914 9.214027 BFGS: 87 15:36:49 -307.543748 8.916876 BFGS: 88 15:36:49 -308.774160 8.780377 BFGS: 89 15:36:49 -309.963732 8.533086 BFGS: 90 15:36:49 -311.126570 8.329518 BFGS: 91 15:36:49 -312.261286 8.120592 BFGS: 92 15:36:49 -313.378194 7.921171 BFGS: 93 15:36:49 -314.481327 7.736954 BFGS: 94 15:36:49 -315.575212 7.557592 BFGS: 95 15:36:49 -316.660247 7.388866 BFGS: 96 15:36:49 -317.735639 7.226637 BFGS: 97 15:36:49 -318.799605 7.061787 BFGS: 98 15:36:49 -319.849115 6.897300 BFGS: 99 15:36:49 -320.880887 6.732044 BFGS: 100 15:36:49 -321.890418 6.559280 BFGS: 101 15:36:49 -322.871901 6.380956 BFGS: 102 15:36:49 -323.821519 6.475205 BFGS: 103 15:36:49 -324.735451 6.576286 BFGS: 104 15:36:49 -325.613990 6.682194 BFGS: 105 15:36:49 -326.460162 6.794264 BFGS: 106 15:36:49 -327.280641 6.912626 BFGS: 107 15:36:49 -328.083864 7.036332 BFGS: 108 15:36:49 -328.878813 7.163657 BFGS: 109 15:36:49 -329.674865 7.295053 BFGS: 110 15:36:49 -330.476866 7.429261 BFGS: 111 15:36:49 -331.288244 7.568618 BFGS: 112 15:36:49 -332.105655 7.717330 BFGS: 113 15:36:49 -333.011346 7.923877 BFGS: 114 15:36:49 -334.018806 8.151543 BFGS: 115 15:36:49 -335.208010 8.357840 BFGS: 116 15:36:49 -336.603711 8.535509 BFGS: 117 15:36:49 -338.255278 8.697834 BFGS: 118 15:36:50 -340.160212 8.952197 BFGS: 119 15:36:50 -342.307711 9.191492 BFGS: 120 15:36:50 -344.618217 9.402655 BFGS: 121 15:36:50 -346.950992 9.545529 BFGS: 122 15:36:50 -349.130683 9.598558 BFGS: 123 15:36:50 -351.035712 9.592113 BFGS: 124 15:36:50 -352.643271 9.556198 BFGS: 125 15:36:50 -354.039179 9.520201 BFGS: 126 15:36:50 -355.311340 9.494674 BFGS: 127 15:36:50 -356.506313 9.461629 BFGS: 128 15:36:50 -357.639144 9.423105 BFGS: 129 15:36:50 -358.714562 9.367798 BFGS: 130 15:36:50 -359.733923 9.297690 BFGS: 131 15:36:50 -360.702394 9.217912 BFGS: 132 15:36:50 -361.624864 9.131307 BFGS: 133 15:36:50 -362.505814 9.040298 BFGS: 134 15:36:50 -363.350472 8.944800 BFGS: 135 15:36:50 -364.163282 8.846090 BFGS: 136 15:36:50 -364.948396 8.746277 BFGS: 137 15:36:50 -365.707793 8.643961 BFGS: 138 15:36:50 -366.444724 8.538698 BFGS: 139 15:36:50 -367.161922 8.432009 BFGS: 140 15:36:50 -367.861797 8.323040 BFGS: 141 15:36:50 -368.545792 8.209476 BFGS: 142 15:36:50 -369.214526 8.092674 BFGS: 143 15:36:50 -369.869929 7.972336 BFGS: 144 15:36:50 -370.512578 7.847760 BFGS: 145 15:36:50 -371.142826 7.718725 BFGS: 146 15:36:50 -371.760293 7.588836 BFGS: 147 15:36:50 -372.363970 7.452650 BFGS: 148 15:36:50 -372.953082 7.312611 BFGS: 149 15:36:51 -373.525372 7.170427 BFGS: 150 15:36:51 -374.080113 7.123137 BFGS: 151 15:36:51 -374.616447 7.082229 BFGS: 152 15:36:51 -375.133736 7.042189 BFGS: 153 15:36:51 -375.632384 7.000290 BFGS: 154 15:36:51 -376.113269 6.963187 BFGS: 155 15:36:51 -376.577946 6.926741 BFGS: 156 15:36:51 -377.028458 6.893547 BFGS: 157 15:36:51 -377.467280 6.864458 BFGS: 158 15:36:51 -377.896313 6.841026 BFGS: 159 15:36:51 -378.317710 6.821534 BFGS: 160 15:36:51 -378.733246 6.805581 BFGS: 161 15:36:51 -379.144776 6.797814 BFGS: 162 15:36:51 -379.553385 6.790731 BFGS: 163 15:36:51 -379.960224 6.786423 BFGS: 164 15:36:51 -380.366289 6.785456 BFGS: 165 15:36:51 -380.772413 6.786586 BFGS: 166 15:36:51 -381.178869 6.786726 BFGS: 167 15:36:51 -381.586480 6.787978 BFGS: 168 15:36:51 -381.995413 6.790795 BFGS: 169 15:36:52 -382.405706 6.793017 BFGS: 170 15:36:52 -382.817263 6.794986 BFGS: 171 15:36:52 -383.229257 6.795708 BFGS: 172 15:36:52 -383.642573 6.799887 BFGS: 173 15:36:52 -384.058311 6.800452 BFGS: 174 15:36:52 -384.476309 6.804148 BFGS: 175 15:36:52 -384.898068 6.805338 BFGS: 176 15:36:52 -385.323135 6.806939 BFGS: 177 15:36:52 -385.752781 6.811629 BFGS: 178 15:36:52 -386.187302 6.818265 BFGS: 179 15:36:52 -386.627743 6.822731 BFGS: 180 15:36:52 -387.074422 6.832601 BFGS: 181 15:36:52 -387.528512 6.840015 BFGS: 182 15:36:52 -387.990439 6.847940 BFGS: 183 15:36:52 -388.460886 6.858772 BFGS: 184 15:36:52 -388.940949 6.876096 BFGS: 185 15:36:53 -389.431243 6.888100 BFGS: 186 15:36:53 -389.932699 6.905234 BFGS: 187 15:36:53 -390.446095 6.927182 BFGS: 188 15:36:53 -390.972896 6.947404 BFGS: 189 15:36:53 -391.514098 6.969903 BFGS: 190 15:36:53 -392.071018 6.993178 BFGS: 191 15:36:53 -392.644310 7.020571 BFGS: 192 15:36:53 -393.235640 7.053360 BFGS: 193 15:36:53 -393.845119 7.083629 BFGS: 194 15:36:53 -394.475099 7.119114 BFGS: 195 15:36:53 -395.125931 7.158335 BFGS: 196 15:36:53 -395.799671 7.198295 BFGS: 197 15:36:53 -396.496886 7.239608 BFGS: 198 15:36:53 -397.220620 7.294228 BFGS: 199 15:36:53 -397.969606 7.341206 BFGS: 200 15:36:53 -398.749693 7.407757 BFGS: 201 15:36:53 -399.553009 7.425204 BFGS: 202 15:36:54 -400.349295 7.427125 BFGS: 203 15:36:54 -401.203541 7.499900 BFGS: 204 15:36:54 -402.089226 7.568953 BFGS: 205 15:36:54 -403.008084 7.644765 BFGS: 206 15:36:54 -403.960474 7.733873 BFGS: 207 15:36:54 -404.945282 7.820174 BFGS: 208 15:36:54 -405.964456 7.915681 BFGS: 209 15:36:54 -407.017982 8.016270 BFGS: 210 15:36:54 -408.107040 8.120995 BFGS: 211 15:36:54 -409.231618 8.237987 BFGS: 212 15:36:54 -410.390944 8.357502 BFGS: 213 15:36:54 -411.586416 8.486151 BFGS: 214 15:36:54 -412.818288 8.627426 BFGS: 215 15:36:54 -414.085813 8.775368 BFGS: 216 15:36:54 -415.388461 8.931668 BFGS: 217 15:36:54 -416.725861 9.095694 BFGS: 218 15:36:55 -418.097143 9.267465 BFGS: 219 15:36:55 -419.501148 9.449342 BFGS: 220 15:36:55 -420.934499 9.636115 BFGS: 221 15:36:55 -422.396929 9.826325 BFGS: 222 15:36:55 -423.885004 10.025509 BFGS: 223 15:36:55 -425.395263 10.224150 BFGS: 224 15:36:55 -426.925729 10.423739 BFGS: 225 15:36:55 -428.473357 10.617242 BFGS: 226 15:36:55 -430.037377 10.817376 BFGS: 227 15:36:55 -431.612834 11.007507 BFGS: 228 15:36:55 -433.200745 11.187947 BFGS: 229 15:36:55 -434.801488 11.364796 BFGS: 230 15:36:55 -436.414292 11.532359 BFGS: 231 15:36:55 -438.038226 11.689269 BFGS: 232 15:36:55 -439.672915 11.831010 BFGS: 233 15:36:55 -441.319145 11.962568 BFGS: 234 15:36:55 -442.976765 12.075528 BFGS: 235 15:36:55 -444.645935 12.176295 BFGS: 236 15:36:56 -446.325173 12.252325 BFGS: 237 15:36:56 -448.018508 12.313158 BFGS: 238 15:36:56 -449.725279 12.337959 BFGS: 239 15:36:56 -451.450956 12.341149 BFGS: 240 15:36:56 -453.199492 12.318501 BFGS: 241 15:36:56 -454.980317 12.262174 BFGS: 242 15:36:56 -456.816512 12.184859 BFGS: 243 15:36:56 -458.740464 12.093897 BFGS: 244 15:36:56 -460.779800 11.996566 BFGS: 245 15:36:56 -462.950242 11.910468 BFGS: 246 15:36:56 -465.240535 11.842450 BFGS: 247 15:36:56 -467.628732 11.788944 BFGS: 248 15:36:56 -470.096137 11.743295 BFGS: 249 15:36:56 -472.559026 11.709265 BFGS: 250 15:36:56 -475.023409 11.677333 BFGS: 251 15:36:56 -477.485208 11.650092 BFGS: 252 15:36:56 -479.954925 11.632705 BFGS: 253 15:36:57 -482.434624 11.613493 BFGS: 254 15:36:57 -484.924566 11.608488 BFGS: 255 15:36:57 -487.440010 11.595206 BFGS: 256 15:36:57 -489.966060 11.575389 BFGS: 257 15:36:57 -492.509435 11.559723 BFGS: 258 15:36:57 -495.069009 11.540777 BFGS: 259 15:36:57 -497.642024 11.524288 BFGS: 260 15:36:57 -500.228646 11.494836 BFGS: 261 15:36:57 -502.810132 11.461693 BFGS: 262 15:36:57 -505.401853 11.425768 BFGS: 263 15:36:57 -507.948244 11.385184 BFGS: 264 15:36:57 -510.506325 11.324297 BFGS: 265 15:36:57 -513.057845 11.217862 BFGS: 266 15:36:57 -515.637782 11.052725 BFGS: 267 15:36:58 -518.161786 10.825008 BFGS: 268 15:36:58 -520.586209 10.514424 BFGS: 269 15:36:58 -522.837820 10.175271 BFGS: 270 15:36:58 -524.749839 9.800825 BFGS: 271 15:36:58 -526.635594 9.450519 BFGS: 272 15:36:58 -528.166620 9.085494 BFGS: 273 15:36:58 -529.775511 8.780723 BFGS: 274 15:36:58 -531.161851 8.480118 BFGS: 275 15:36:58 -532.556615 8.228735 BFGS: 276 15:36:58 -533.866570 7.997492 BFGS: 277 15:36:58 -535.158977 7.792525 BFGS: 278 15:36:58 -536.417812 7.602417 BFGS: 279 15:36:58 -537.662202 7.435885 BFGS: 280 15:36:58 -538.890332 7.276124 BFGS: 281 15:36:58 -540.109330 7.130416 BFGS: 282 15:36:58 -541.321324 6.992197 BFGS: 283 15:36:59 -542.527214 6.856912 BFGS: 284 15:36:59 -543.730066 6.720911 BFGS: 285 15:36:59 -544.932019 6.584526 BFGS: 286 15:36:59 -546.131189 6.443941 BFGS: 287 15:36:59 -547.328341 6.306120 BFGS: 288 15:36:59 -548.525502 6.159894 BFGS: 289 15:36:59 -549.721967 6.072684 BFGS: 290 15:36:59 -550.910110 6.152880 BFGS: 291 15:36:59 -552.099805 6.450389 BFGS: 292 15:36:59 -553.280441 6.767088 BFGS: 293 15:36:59 -554.460213 7.100981 BFGS: 294 15:36:59 -555.630427 7.428945 BFGS: 295 15:36:59 -556.799496 7.779502 BFGS: 296 15:36:59 -557.961601 8.120753 BFGS: 297 15:37:00 -559.121378 8.488397 BFGS: 298 15:37:00 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15:37:25 -880.751843 1.569111 BFGS: 618 15:37:25 -880.751843 1.569392 BFGS: 619 15:37:25 -880.751844 1.569770 BFGS: 620 15:37:25 -880.751844 1.570351 BFGS: 621 15:37:25 -880.751844 1.570609 BFGS: 622 15:37:25 -880.751844 1.570951 BFGS: 623 15:37:26 -880.751844 1.570980 BFGS: 624 15:37:26 -880.751844 1.570989 BFGS: 625 15:37:26 -880.751844 1.570995 BFGS: 626 15:37:26 -880.751844 1.571008 BFGS: 627 15:37:26 -880.751844 1.571013 BFGS: 628 15:37:26 -880.751844 1.571023 BFGS: 629 15:37:26 -880.751844 1.571030 BFGS: 630 15:37:26 -880.751844 1.571040 BFGS: 631 15:37:26 -880.751844 1.571049 BFGS: 632 15:37:26 -880.751844 1.571058 BFGS: 633 15:37:26 -880.751844 1.571061 BFGS: 634 15:37:26 -880.751844 1.571053 BFGS: 635 15:37:26 -880.751844 1.571021 BFGS: 636 15:37:27 -880.751844 1.570940 BFGS: 637 15:37:27 -880.751845 1.570769 BFGS: 638 15:37:27 -880.751847 1.570436 BFGS: 639 15:37:27 -880.751851 1.569817 BFGS: 640 15:37:27 -880.751864 1.568698 BFGS: 641 15:37:27 -880.751896 1.566710 BFGS: 642 15:37:27 -880.751979 1.563217 BFGS: 643 15:37:27 -880.752198 1.557096 BFGS: 644 15:37:27 -880.752768 1.546334 BFGS: 645 15:37:27 -880.754257 1.527209 BFGS: 646 15:37:27 -880.758128 1.492655 BFGS: 647 15:37:27 -880.768088 1.476254 BFGS: 648 15:37:27 -880.793048 1.495615 BFGS: 649 15:37:28 -880.851489 1.570211 BFGS: 650 15:37:28 -880.967177 1.525837 BFGS: 651 15:37:28 -881.125893 1.241134 BFGS: 652 15:37:28 -881.244027 0.733071 BFGS: 653 15:37:28 -881.281175 0.196503 BFGS: 654 15:37:28 -881.284329 0.030725 BFGS: 655 15:37:28 -881.284446 0.011676 BFGS: 656 15:37:28 -881.284456 0.004806 BFGS: 657 15:37:28 -881.284457 0.001313 BFGS: 658 15:37:28 -881.284458 0.000320 BFGS: 659 15:37:28 -881.284458 0.000119 BFGS: 660 15:37:28 -881.284458 0.000032 BFGS: 661 15:37:28 -881.284458 0.000012 BFGS: 662 15:37:28 -881.284458 0.000002 BFGS: 663 15:37:29 -881.284458 0.000001 BFGS: 664 15:37:29 -881.284458 0.000000 BFGS: 665 15:37:29 -881.284458 0.000000 BFGS: 666 15:37:29 -881.284458 0.000000 BFGS: 667 15:37:29 -881.284458 0.000000 BFGS: 668 15:37:29 -881.284458 0.000000 BFGS: 669 15:37:29 -881.284458 0.000000 Minimization converged after 669 steps. Maximum force component: 1.0743581889212838e-08 eV/Angstrom Maximum stress component: 2.1926573442105576e-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([[4.258112303477178, -1.9911118401326193e-17, -2.103423323245329], [-4.755625216971315e-17, 7.745681219866213, -8.082762172060358e-17], [1.3858788845724144, -1.1035913204619331e-16, 8.167249441573318]]) forces = [[-4.46599832e-10 -1.32636374e-09 5.87075624e-10] [ 4.46599832e-10 -1.32636374e-09 -5.87075624e-10] [ 4.46599832e-10 1.32636374e-09 -5.87075624e-10] [-4.46599832e-10 1.32636374e-09 5.87075624e-10] [-1.56025227e-10 -2.18864782e-09 -1.15980477e-09] [ 1.56025227e-10 -2.18864782e-09 1.15980477e-09] [ 1.56025227e-10 2.18864782e-09 1.15980477e-09] [-1.56025227e-10 2.18864782e-09 -1.15980477e-09] [-7.79016851e-10 -2.48537129e-09 -1.07435819e-08] [ 7.79016851e-10 -2.48537129e-09 1.07435819e-08] [ 7.79016851e-10 2.48537129e-09 1.07435819e-08] [-7.79016851e-10 2.48537129e-09 -1.07435819e-08] [-2.18046469e-09 3.05462308e-09 -3.69936921e-09] [ 2.18046469e-09 3.05462308e-09 3.69936921e-09] [ 2.18046469e-09 -3.05462308e-09 3.69936921e-09] [-2.18046469e-09 -3.05462308e-09 -3.69936921e-09] [ 6.77040846e-09 -3.05985423e-10 9.89882887e-09] [-6.77040846e-09 -3.05985423e-10 -9.89882887e-09] [-6.77040846e-09 3.05985423e-10 -9.89882887e-09] [ 6.77040846e-09 3.05985423e-10 9.89882887e-09] [-5.96628691e-09 -1.00988456e-09 6.60668386e-09] [ 5.96628691e-09 -1.00988456e-09 -6.60668386e-09] [ 5.96628691e-09 1.00988456e-09 -6.60668386e-09] [-5.96628691e-09 1.00988456e-09 6.60668386e-09] [ 1.99164547e-10 -3.22337258e-10 -6.14532233e-10] [-1.99164547e-10 -3.22337258e-10 6.14532233e-10] [-1.99164547e-10 3.22337258e-10 6.14532233e-10] [ 1.99164547e-10 3.22337258e-10 -6.14532233e-10] [ 2.42651289e-09 4.67724972e-09 5.18418806e-09] [-2.42651289e-09 4.67724972e-09 -5.18418806e-09] [-2.42651289e-09 -4.67724972e-09 -5.18418806e-09] [ 2.42651289e-09 -4.67724972e-09 5.18418806e-09]] stress = [ 2.19265734e-10 2.13087634e-10 -1.44700415e-10 1.23301460e-27 -6.60487654e-11 -1.40274537e-27] energy per atom = -27.54013930075042 =============================================== ==== 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 15:37:31 -148.416061 2.797345 BFGS: 1 15:37:31 -150.172416 2.891404 BFGS: 2 15:37:31 -151.083406 3.309918 BFGS: 3 15:37:31 -151.931652 3.578443 BFGS: 4 15:37:31 -152.781393 3.807666 BFGS: 5 15:37:31 -153.637165 4.023688 BFGS: 6 15:37:31 -154.494384 4.238101 BFGS: 7 15:37:31 -155.351999 4.456017 BFGS: 8 15:37:31 -156.209342 4.676755 BFGS: 9 15:37:32 -157.063096 4.901285 BFGS: 10 15:37:32 -157.910701 5.118971 BFGS: 11 15:37:32 -158.753795 5.328564 BFGS: 12 15:37:32 -159.595915 5.530568 BFGS: 13 15:37:32 -160.440976 5.723492 BFGS: 14 15:37:32 -161.293818 5.909061 BFGS: 15 15:37:32 -162.159670 6.084121 BFGS: 16 15:37:32 -163.044775 6.252560 BFGS: 17 15:37:32 -163.955484 6.412502 BFGS: 18 15:37:32 -164.898401 6.566021 BFGS: 19 15:37:32 -165.880741 6.713972 BFGS: 20 15:37:32 -166.910786 6.860522 BFGS: 21 15:37:32 -167.996643 7.002177 BFGS: 22 15:37:32 -169.147177 7.139275 BFGS: 23 15:37:32 -170.372803 7.275507 BFGS: 24 15:37:32 -171.685325 7.406680 BFGS: 25 15:37:32 -173.099954 7.538345 BFGS: 26 15:37:32 -174.633278 7.666401 BFGS: 27 15:37:32 -176.306547 7.795104 BFGS: 28 15:37:32 -178.145255 7.977852 BFGS: 29 15:37:32 -180.179198 8.170834 BFGS: 30 15:37:32 -182.443605 8.376523 BFGS: 31 15:37:32 -184.927738 8.589540 BFGS: 32 15:37:32 -187.659522 8.810168 BFGS: 33 15:37:32 -190.663055 9.036618 BFGS: 34 15:37:32 -193.955429 9.266168 BFGS: 35 15:37:32 -197.538762 9.492479 BFGS: 36 15:37:32 -201.388697 9.702929 BFGS: 37 15:37:32 -205.441747 9.881148 BFGS: 38 15:37:32 -209.578615 10.005702 BFGS: 39 15:37:32 -213.658873 9.918700 BFGS: 40 15:37:32 -217.248932 9.917662 BFGS: 41 15:37:32 -220.603149 9.900015 BFGS: 42 15:37:32 -223.802411 9.871575 BFGS: 43 15:37:32 -226.880003 9.830806 BFGS: 44 15:37:32 -229.845940 9.774345 BFGS: 45 15:37:32 -232.706720 9.699250 BFGS: 46 15:37:32 -235.471651 9.596480 BFGS: 47 15:37:32 -238.155753 9.468213 BFGS: 48 15:37:32 -240.771910 9.313566 BFGS: 49 15:37:32 -243.331751 9.135482 BFGS: 50 15:37:32 -245.842733 8.975042 BFGS: 51 15:37:32 -248.310292 9.757063 BFGS: 52 15:37:33 -250.737422 10.533122 BFGS: 53 15:37:33 -253.123644 11.287616 BFGS: 54 15:37:33 -255.467684 12.000700 BFGS: 55 15:37:33 -257.761094 12.641719 BFGS: 56 15:37:33 -259.986439 13.179287 BFGS: 57 15:37:33 -262.119119 13.578481 BFGS: 58 15:37:33 -264.134741 13.829799 BFGS: 59 15:37:33 -266.009139 13.941266 BFGS: 60 15:37:33 -267.747632 13.963873 BFGS: 61 15:37:33 -269.379526 13.925435 BFGS: 62 15:37:33 -270.934759 13.878962 BFGS: 63 15:37:33 -272.437881 13.809502 BFGS: 64 15:37:33 -273.905994 13.767291 BFGS: 65 15:37:33 -275.353826 13.674150 BFGS: 66 15:37:33 -276.787551 13.666581 BFGS: 67 15:37:33 -278.218137 13.519645 BFGS: 68 15:37:33 -279.640548 13.522051 BFGS: 69 15:37:33 -281.046627 13.395237 BFGS: 70 15:37:33 -282.445724 13.328535 BFGS: 71 15:37:33 -283.837067 13.223327 BFGS: 72 15:37:33 -285.224539 13.120062 BFGS: 73 15:37:33 -286.609209 13.004959 BFGS: 74 15:37:33 -287.992910 12.878135 BFGS: 75 15:37:33 -289.374800 12.745973 BFGS: 76 15:37:33 -290.757063 12.599544 BFGS: 77 15:37:33 -292.139541 12.450379 BFGS: 78 15:37:33 -293.522769 12.285754 BFGS: 79 15:37:33 -294.906104 12.120934 BFGS: 80 15:37:33 -296.289133 11.933814 BFGS: 81 15:37:33 -297.670884 11.763411 BFGS: 82 15:37:33 -299.053057 11.542993 BFGS: 83 15:37:33 -300.433771 11.387052 BFGS: 84 15:37:33 -301.814789 11.123656 BFGS: 85 15:37:33 -303.194243 10.983896 BFGS: 86 15:37:33 -304.574612 10.714634 BFGS: 87 15:37:33 -305.953309 10.542000 BFGS: 88 15:37:33 -307.334216 10.295159 BFGS: 89 15:37:33 -308.716300 10.093310 BFGS: 90 15:37:33 -310.101210 9.858905 BFGS: 91 15:37:33 -311.489196 9.642844 BFGS: 92 15:37:33 -312.881236 9.414984 BFGS: 93 15:37:34 -314.277810 9.197597 BFGS: 94 15:37:34 -315.676639 8.969794 BFGS: 95 15:37:34 -317.078464 8.751610 BFGS: 96 15:37:34 -318.483059 8.528118 BFGS: 97 15:37:34 -319.888829 8.312545 BFGS: 98 15:37:34 -321.296445 8.090973 BFGS: 99 15:37:34 -322.704567 7.876334 BFGS: 100 15:37:34 -324.113662 7.655912 BFGS: 101 15:37:34 -325.522558 7.443540 BFGS: 102 15:37:34 -326.930400 7.227787 BFGS: 103 15:37:34 -328.336963 7.014020 BFGS: 104 15:37:34 -329.740826 6.801093 BFGS: 105 15:37:34 -331.140366 6.590379 BFGS: 106 15:37:34 -332.535823 6.381473 BFGS: 107 15:37:34 -333.926117 6.189057 BFGS: 108 15:37:34 -335.309525 6.211017 BFGS: 109 15:37:34 -336.684931 6.235413 BFGS: 110 15:37:34 -338.052781 6.253771 BFGS: 111 15:37:34 -339.412279 6.284676 BFGS: 112 15:37:34 -340.763721 6.296455 BFGS: 113 15:37:34 -342.106736 6.342974 BFGS: 114 15:37:34 -343.441424 6.342567 BFGS: 115 15:37:34 -344.771424 6.419571 BFGS: 116 15:37:34 -346.096885 6.417502 BFGS: 117 15:37:35 -347.420494 6.506275 BFGS: 118 15:37:35 -348.745244 6.540961 BFGS: 119 15:37:35 -350.073896 6.627753 BFGS: 120 15:37:35 -351.406568 6.703409 BFGS: 121 15:37:35 -352.744892 6.807406 BFGS: 122 15:37:35 -354.089045 6.917730 BFGS: 123 15:37:35 -355.439326 7.052043 BFGS: 124 15:37:35 -356.794392 7.191670 BFGS: 125 15:37:35 -358.156143 7.358113 BFGS: 126 15:37:35 -359.523802 7.509740 BFGS: 127 15:37:35 -360.899591 7.707884 BFGS: 128 15:37:35 -362.282863 7.846386 BFGS: 129 15:37:35 -363.678987 8.109691 BFGS: 130 15:37:35 -365.078617 8.368138 BFGS: 131 15:37:35 -366.434621 8.647806 BFGS: 132 15:37:35 -367.741477 8.861082 BFGS: 133 15:37:35 -369.001473 9.108587 BFGS: 134 15:37:35 -370.210232 9.275713 BFGS: 135 15:37:35 -371.373585 9.474442 BFGS: 136 15:37:35 -372.492638 9.598777 BFGS: 137 15:37:35 -373.576810 9.748575 BFGS: 138 15:37:35 -374.630039 9.833161 BFGS: 139 15:37:36 -375.662795 9.943900 BFGS: 140 15:37:36 -376.679339 9.992099 BFGS: 141 15:37:36 -377.686932 10.071006 BFGS: 142 15:37:36 -378.688320 10.096739 BFGS: 143 15:37:36 -379.685772 10.145679 BFGS: 144 15:37:36 -380.680852 10.155230 BFGS: 145 15:37:36 -381.673200 10.186050 BFGS: 146 15:37:36 -382.662681 10.189943 BFGS: 147 15:37:36 -383.647616 10.213716 BFGS: 148 15:37:36 -384.627983 10.217316 BFGS: 149 15:37:36 -385.602484 10.242869 BFGS: 150 15:37:36 -386.570795 10.249806 BFGS: 151 15:37:36 -387.531360 10.282487 BFGS: 152 15:37:36 -388.485243 10.295302 BFGS: 153 15:37:36 -389.430883 10.333979 BFGS: 154 15:37:37 -390.370740 10.356843 BFGS: 155 15:37:37 -391.303363 10.402085 BFGS: 156 15:37:37 -392.230825 10.426913 BFGS: 157 15:37:37 -393.152425 10.475756 BFGS: 158 15:37:37 -394.070111 10.502172 BFGS: 159 15:37:37 -394.983254 10.550892 BFGS: 160 15:37:37 -395.895120 10.582334 BFGS: 161 15:37:37 -396.804148 10.625847 BFGS: 162 15:37:37 -397.712521 10.657265 BFGS: 163 15:37:37 -398.619338 10.698753 BFGS: 164 15:37:37 -399.525537 10.890717 BFGS: 165 15:37:37 -400.430501 11.203287 BFGS: 166 15:37:37 -401.334844 11.500256 BFGS: 167 15:37:37 -402.237595 11.788879 BFGS: 168 15:37:37 -403.139666 12.062784 BFGS: 169 15:37:37 -404.040503 12.327976 BFGS: 170 15:37:37 -404.941428 12.577273 BFGS: 171 15:37:38 -405.841132 12.817521 BFGS: 172 15:37:38 -406.740737 13.041473 BFGS: 173 15:37:38 -407.639009 13.255060 BFGS: 174 15:37:38 -408.536856 13.457295 BFGS: 175 15:37:38 -409.434929 13.643039 BFGS: 176 15:37:38 -410.332151 13.820759 BFGS: 177 15:37:38 -411.229762 13.982211 BFGS: 178 15:37:38 -412.127466 14.134423 BFGS: 179 15:37:38 -413.026552 14.271340 BFGS: 180 15:37:38 -413.925448 14.399877 BFGS: 181 15:37:38 -414.825736 14.516087 BFGS: 182 15:37:38 -415.726880 14.621272 BFGS: 183 15:37:38 -416.628794 14.715785 BFGS: 184 15:37:38 -417.531943 14.802110 BFGS: 185 15:37:39 -418.435746 14.875504 BFGS: 186 15:37:39 -419.340003 14.944398 BFGS: 187 15:37:39 -420.245103 15.001989 BFGS: 188 15:37:39 -421.150433 15.053403 BFGS: 189 15:37:39 -422.055635 15.097371 BFGS: 190 15:37:39 -422.959765 15.138559 BFGS: 191 15:37:39 -423.862132 15.170860 BFGS: 192 15:37:39 -424.761773 15.200850 BFGS: 193 15:37:39 -425.658383 15.224148 BFGS: 194 15:37:39 -426.550287 15.246397 BFGS: 195 15:37:39 -427.436691 15.264022 BFGS: 196 15:37:39 -428.317680 15.273857 BFGS: 197 15:37:39 -429.191355 15.283822 BFGS: 198 15:37:39 -430.057936 15.283702 BFGS: 199 15:37:39 -430.918303 15.271441 BFGS: 200 15:37:39 -431.771656 15.248873 BFGS: 201 15:37:40 -432.616071 15.207791 BFGS: 202 15:37:40 -433.450326 15.153371 BFGS: 203 15:37:40 -434.274255 15.077755 BFGS: 204 15:37:40 -435.085494 14.985265 BFGS: 205 15:37:40 -435.884029 14.877997 BFGS: 206 15:37:40 -436.669768 14.751520 BFGS: 207 15:37:40 -437.444196 14.613902 BFGS: 208 15:37:40 -438.209945 14.464766 BFGS: 209 15:37:40 -438.969563 14.308403 BFGS: 210 15:37:40 -439.728004 14.310786 BFGS: 211 15:37:40 -440.485400 14.306513 BFGS: 212 15:37:40 -441.244643 14.275410 BFGS: 213 15:37:40 -442.006845 14.219017 BFGS: 214 15:37:40 -442.773995 14.140354 BFGS: 215 15:37:40 -443.545431 14.041483 BFGS: 216 15:37:41 -444.321468 13.919384 BFGS: 217 15:37:41 -445.103103 13.820840 BFGS: 218 15:37:41 -445.890089 14.480717 BFGS: 219 15:37:41 -446.682421 15.146969 BFGS: 220 15:37:41 -447.481535 15.817395 BFGS: 221 15:37:41 -448.285246 16.490241 BFGS: 222 15:37:41 -449.096342 17.162635 BFGS: 223 15:37:41 -449.914831 17.832495 BFGS: 224 15:37:41 -450.741115 18.498453 BFGS: 225 15:37:41 -451.576333 19.157782 BFGS: 226 15:37:41 -452.422787 19.813008 BFGS: 227 15:37:41 -453.282108 20.454193 BFGS: 228 15:37:41 -454.147888 21.090780 BFGS: 229 15:37:41 -455.030822 21.716010 BFGS: 230 15:37:41 -455.930651 22.335068 BFGS: 231 15:37:41 -456.848969 22.939354 BFGS: 232 15:37:41 -457.775721 23.532969 BFGS: 233 15:37:41 -458.709904 24.100932 BFGS: 234 15:37:41 -459.648040 24.662079 BFGS: 235 15:37:42 -460.595486 25.190463 BFGS: 236 15:37:42 -461.549254 25.717291 BFGS: 237 15:37:42 -462.511150 26.201517 BFGS: 238 15:37:42 -463.475044 26.700045 BFGS: 239 15:37:42 -464.447493 27.131819 BFGS: 240 15:37:42 -465.418075 27.591185 BFGS: 241 15:37:42 -466.394779 27.975360 BFGS: 242 15:37:42 -467.367005 28.381412 BFGS: 243 15:37:42 -468.340888 28.718036 BFGS: 244 15:37:42 -469.310742 29.063585 BFGS: 245 15:37:42 -470.278973 29.348583 BFGS: 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10.653127 BFGS: 563 15:38:00 -846.084912 10.852510 BFGS: 564 15:38:00 -846.371580 10.760867 BFGS: 565 15:38:01 -846.717709 10.366448 BFGS: 566 15:38:01 -847.109087 10.961846 BFGS: 567 15:38:01 -847.722624 11.109884 BFGS: 568 15:38:01 -848.410781 10.690121 BFGS: 569 15:38:01 -849.058648 10.096253 BFGS: 570 15:38:01 -849.696891 9.395839 BFGS: 571 15:38:01 -850.242768 9.073693 BFGS: 572 15:38:01 -850.657246 9.055571 BFGS: 573 15:38:01 -850.981126 9.096694 BFGS: 574 15:38:01 -851.244851 9.165981 BFGS: 575 15:38:02 -851.497552 9.242849 BFGS: 576 15:38:02 -851.805421 9.246807 BFGS: 577 15:38:02 -852.191070 9.191025 BFGS: 578 15:38:02 -852.610216 9.064202 BFGS: 579 15:38:02 -853.037501 9.074356 BFGS: 580 15:38:02 -853.470952 9.039557 BFGS: 581 15:38:02 -853.900318 8.982005 BFGS: 582 15:38:02 -854.324993 8.893026 BFGS: 583 15:38:02 -854.737695 8.790439 BFGS: 584 15:38:02 -855.137618 8.659753 BFGS: 585 15:38:03 -855.518251 8.528861 BFGS: 586 15:38:03 -855.882801 8.369335 BFGS: 587 15:38:03 -856.225152 8.209022 BFGS: 588 15:38:03 -856.547639 8.026470 BFGS: 589 15:38:03 -856.845904 7.850141 BFGS: 590 15:38:03 -857.123210 7.656939 BFGS: 591 15:38:03 -857.377193 7.472063 BFGS: 592 15:38:03 -857.611505 7.279450 BFGS: 593 15:38:03 -857.825826 7.096315 BFGS: 594 15:38:03 -858.023061 6.908060 BFGS: 595 15:38:04 -858.204401 6.728501 BFGS: 596 15:38:04 -858.372248 6.551634 BFGS: 597 15:38:04 -858.528171 6.383105 BFGS: 598 15:38:04 -858.674535 6.232766 BFGS: 599 15:38:04 -858.812641 6.152896 BFGS: 600 15:38:04 -858.944678 6.074965 BFGS: 601 15:38:04 -859.071569 5.997870 BFGS: 602 15:38:04 -859.195088 5.923721 BFGS: 603 15:38:04 -859.315962 5.851287 BFGS: 604 15:38:04 -859.435775 5.783098 BFGS: 605 15:38:04 -859.554993 5.716106 BFGS: 606 15:38:05 -859.674864 5.650609 BFGS: 607 15:38:05 -859.795488 5.589558 BFGS: 608 15:38:05 -859.919346 5.527302 BFGS: 609 15:38:05 -860.047850 5.465707 BFGS: 610 15:38:05 -860.183714 5.730147 BFGS: 611 15:38:05 -860.327599 6.011913 BFGS: 612 15:38:05 -860.481429 6.292391 BFGS: 613 15:38:05 -860.645988 6.564616 BFGS: 614 15:38:05 -860.822791 6.835116 BFGS: 615 15:38:05 -861.013061 7.099763 BFGS: 616 15:38:05 -861.217248 7.359488 BFGS: 617 15:38:06 -861.436763 7.611479 BFGS: 618 15:38:06 -861.672308 7.860873 BFGS: 619 15:38:06 -861.924696 8.100837 BFGS: 620 15:38:06 -862.194354 8.338330 BFGS: 621 15:38:06 -862.481729 8.571051 BFGS: 622 15:38:06 -862.787108 8.799219 BFGS: 623 15:38:06 -863.109425 9.018516 BFGS: 624 15:38:06 -863.447583 9.236853 BFGS: 625 15:38:06 -863.800753 9.443803 BFGS: 626 15:38:06 -864.167912 9.646325 BFGS: 627 15:38:06 -864.547011 9.840942 BFGS: 628 15:38:07 -864.935527 10.026495 BFGS: 629 15:38:07 -865.332737 10.193894 BFGS: 630 15:38:07 -865.732854 10.358374 BFGS: 631 15:38:07 -866.134780 10.499087 BFGS: 632 15:38:07 -866.533549 10.636587 BFGS: 633 15:38:07 -866.927337 10.745231 BFGS: 634 15:38:07 -867.310924 10.840655 BFGS: 635 15:38:07 -867.682254 10.894061 BFGS: 636 15:38:07 -868.034867 10.929773 BFGS: 637 15:38:07 -868.365062 10.909725 BFGS: 638 15:38:08 -868.666541 10.863325 BFGS: 639 15:38:08 -868.937683 10.731815 BFGS: 640 15:38:08 -869.173090 10.572594 BFGS: 641 15:38:08 -869.377466 10.262083 BFGS: 642 15:38:08 -869.551382 9.970200 BFGS: 643 15:38:08 -869.724382 9.249308 BFGS: 644 15:38:08 -869.916065 8.872378 BFGS: 645 15:38:08 -870.240602 7.490090 BFGS: 646 15:38:08 -870.772734 6.966622 BFGS: 647 15:38:08 -871.222049 7.028386 BFGS: 648 15:38:08 -871.626894 6.982567 BFGS: 649 15:38:09 -872.019455 7.026520 BFGS: 650 15:38:09 -872.411999 6.914151 BFGS: 651 15:38:09 -872.806250 6.807688 BFGS: 652 15:38:09 -873.215436 6.578780 BFGS: 653 15:38:09 -873.636662 6.486006 BFGS: 654 15:38:09 -874.077694 6.581061 BFGS: 655 15:38:09 -874.531603 6.567389 BFGS: 656 15:38:09 -874.988057 6.464756 BFGS: 657 15:38:09 -875.438645 6.283798 BFGS: 658 15:38:09 -875.886982 6.035035 BFGS: 659 15:38:09 -876.333564 5.727258 BFGS: 660 15:38:10 -876.776026 5.369973 BFGS: 661 15:38:10 -877.211784 4.966746 BFGS: 662 15:38:10 -877.637730 4.515396 BFGS: 663 15:38:10 -878.049117 4.018994 BFGS: 664 15:38:10 -878.439348 3.477671 BFGS: 665 15:38:10 -878.800869 2.892109 BFGS: 666 15:38:10 -879.126264 2.690200 BFGS: 667 15:38:10 -879.405561 2.584212 BFGS: 668 15:38:10 -879.624805 2.532632 BFGS: 669 15:38:10 -879.760642 2.574790 BFGS: 670 15:38:11 -879.788495 2.600387 BFGS: 671 15:38:11 -879.801985 2.603002 BFGS: 672 15:38:11 -879.813211 2.574603 BFGS: 673 15:38:11 -879.818260 2.585990 BFGS: 674 15:38:11 -879.828529 2.564345 BFGS: 675 15:38:11 -879.848307 2.661720 BFGS: 676 15:38:11 -879.891914 2.664383 BFGS: 677 15:38:11 -879.959047 2.958059 BFGS: 678 15:38:11 -880.021254 2.986164 BFGS: 679 15:38:11 -880.080720 3.038786 BFGS: 680 15:38:11 -880.138675 3.004428 BFGS: 681 15:38:12 -880.193835 2.955804 BFGS: 682 15:38:12 -880.246385 2.869179 BFGS: 683 15:38:12 -880.296142 2.768735 BFGS: 684 15:38:12 -880.343211 2.646878 BFGS: 685 15:38:12 -880.387600 2.514266 BFGS: 686 15:38:12 -880.429246 2.368599 BFGS: 687 15:38:12 -880.467993 2.217844 BFGS: 688 15:38:12 -880.503426 2.066653 BFGS: 689 15:38:12 -880.535551 1.904035 BFGS: 690 15:38:12 -880.563757 1.748817 BFGS: 691 15:38:12 -880.587801 1.597837 BFGS: 692 15:38:12 -880.607315 1.457932 BFGS: 693 15:38:12 -880.622153 1.370164 BFGS: 694 15:38:12 -880.632678 1.533969 BFGS: 695 15:38:13 -880.639356 1.598669 BFGS: 696 15:38:13 -880.655069 1.684095 BFGS: 697 15:38:13 -880.678478 1.678648 BFGS: 698 15:38:13 -880.715688 1.613315 BFGS: 699 15:38:13 -880.771812 1.439511 BFGS: 700 15:38:13 -880.868940 1.381757 BFGS: 701 15:38:13 -881.002872 1.182052 BFGS: 702 15:38:13 -881.068141 1.086793 BFGS: 703 15:38:13 -881.121073 0.977206 BFGS: 704 15:38:13 -881.166865 0.838530 BFGS: 705 15:38:13 -881.206087 0.685957 BFGS: 706 15:38:13 -881.238404 0.509886 BFGS: 707 15:38:14 -881.262435 0.329008 BFGS: 708 15:38:14 -881.276876 0.174551 BFGS: 709 15:38:14 -881.280042 0.182579 BFGS: 710 15:38:14 -881.280667 0.181551 BFGS: 711 15:38:14 -881.281313 0.171227 BFGS: 712 15:38:14 -881.281389 0.167280 BFGS: 713 15:38:14 -881.281425 0.164198 BFGS: 714 15:38:14 -881.281453 0.164574 BFGS: 715 15:38:14 -881.281505 0.165878 BFGS: 716 15:38:14 -881.281570 0.168932 BFGS: 717 15:38:14 -881.281700 0.172610 BFGS: 718 15:38:14 -881.281947 0.172900 BFGS: 719 15:38:14 -881.282386 0.162008 BFGS: 720 15:38:14 -881.283148 0.125315 BFGS: 721 15:38:14 -881.283887 0.090168 BFGS: 722 15:38:15 -881.284324 0.049173 BFGS: 723 15:38:15 -881.284432 0.018799 BFGS: 724 15:38:15 -881.284453 0.007377 BFGS: 725 15:38:15 -881.284457 0.002815 BFGS: 726 15:38:15 -881.284458 0.001205 BFGS: 727 15:38:15 -881.284458 0.000515 BFGS: 728 15:38:15 -881.284458 0.000146 BFGS: 729 15:38:15 -881.284458 0.000062 BFGS: 730 15:38:15 -881.284458 0.000021 BFGS: 731 15:38:15 -881.284458 0.000008 BFGS: 732 15:38:15 -881.284458 0.000003 BFGS: 733 15:38:15 -881.284458 0.000001 BFGS: 734 15:38:16 -881.284458 0.000000 BFGS: 735 15:38:16 -881.284458 0.000000 BFGS: 736 15:38:16 -881.284458 0.000000 BFGS: 737 15:38:16 -881.284458 0.000000 BFGS: 738 15:38:16 -881.284458 0.000000 BFGS: 739 15:38:16 -881.284458 0.000000 Minimization converged after 739 steps. Maximum force component: 1.4732660900702159e-08 eV/Angstrom Maximum stress component: 6.401244606167189e-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([[4.706734537923809, 4.3913239939580746e-17, 0.6344762050101603], [4.708421145440676e-17, 7.745681219954492, 2.994310712023983e-17], [1.293122943344885, 3.1452861144969686e-17, 8.182448091993962]]) forces = [[-2.14643751e-09 -1.00993312e-09 1.76763609e-09] [ 2.14643751e-09 -1.00993312e-09 -1.76763609e-09] [ 2.14643751e-09 1.00993312e-09 -1.76763609e-09] [-2.14643751e-09 1.00993312e-09 1.76763609e-09] [-1.47326609e-08 -2.67287199e-09 -3.86135643e-09] [ 1.47326609e-08 -2.67287199e-09 3.86135643e-09] [ 1.47326609e-08 2.67287199e-09 3.86135643e-09] [-1.47326609e-08 2.67287199e-09 -3.86135643e-09] [-1.09075238e-08 2.79575908e-09 -6.96421936e-09] [ 1.09075238e-08 2.79575908e-09 6.96421936e-09] [ 1.09075238e-08 -2.79575908e-09 6.96421936e-09] [-1.09075238e-08 -2.79575908e-09 -6.96421936e-09] [ 3.93041326e-09 -2.87963910e-10 2.78628027e-09] [-3.93041326e-09 -2.87963910e-10 -2.78628027e-09] [-3.93041326e-09 2.87963910e-10 -2.78628027e-09] [ 3.93041326e-09 2.87963910e-10 2.78628027e-09] [-5.69004979e-09 -2.10116113e-09 2.90534920e-09] [ 5.69004979e-09 -2.10116113e-09 -2.90534920e-09] [ 5.69004979e-09 2.10116113e-09 -2.90534920e-09] [-5.69004979e-09 2.10116113e-09 2.90534920e-09] [-8.78352307e-09 1.01015776e-09 -4.17613462e-09] [ 8.78352307e-09 1.01015776e-09 4.17613462e-09] [ 8.78352307e-09 -1.01015776e-09 4.17613462e-09] [-8.78352307e-09 -1.01015776e-09 -4.17613462e-09] [ 2.80163402e-09 -4.25208935e-09 3.10157584e-09] [-2.80163402e-09 -4.25208935e-09 -3.10157584e-09] [-2.80163402e-09 4.25208935e-09 -3.10157584e-09] [ 2.80163402e-09 4.25208935e-09 3.10157584e-09] [ 1.24286338e-09 8.54102454e-10 8.63168678e-09] [-1.24286338e-09 8.54102454e-10 -8.63168678e-09] [-1.24286338e-09 -8.54102454e-10 -8.63168678e-09] [ 1.24286338e-09 -8.54102454e-10 8.63168678e-09]] stress = [ 1.26047581e-10 6.40124461e-10 1.66762840e-10 -3.02867090e-28 -1.46976311e-10 9.82603639e-27] energy per atom = -27.54013930075057 =============================================== 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