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 16:24:51 -149.092785 11.8252 BFGS: 1 16:24:52 -155.584968 5.9797 BFGS: 2 16:24:52 -158.805764 4.7996 BFGS: 3 16:24:52 -161.439713 5.1451 BFGS: 4 16:24:52 -163.709833 5.2886 BFGS: 5 16:24:52 -165.704437 5.3191 BFGS: 6 16:24:52 -167.492137 5.3007 BFGS: 7 16:24:52 -169.169280 5.2705 BFGS: 8 16:24:52 -170.780974 5.2365 BFGS: 9 16:24:52 -172.325708 5.1950 BFGS: 10 16:24:52 -173.789877 5.1493 BFGS: 11 16:24:52 -175.182342 5.1074 BFGS: 12 16:24:52 -176.535428 5.1464 BFGS: 13 16:24:52 -177.878407 5.9577 BFGS: 14 16:24:52 -179.225913 6.7990 BFGS: 15 16:24:52 -180.580497 7.6886 BFGS: 16 16:24:52 -181.939279 8.6361 BFGS: 17 16:24:52 -183.299167 9.6416 BFGS: 18 16:24:52 -184.656349 10.7020 BFGS: 19 16:24:52 -186.007759 11.8072 BFGS: 20 16:24:53 -187.350820 12.9440 BFGS: 21 16:24:53 -188.683960 14.0992 BFGS: 22 16:24:53 -190.006278 15.2563 BFGS: 23 16:24:53 -191.318931 16.4035 BFGS: 24 16:24:53 -192.622903 17.5309 BFGS: 25 16:24:53 -193.921152 18.6349 BFGS: 26 16:24:53 -195.216422 19.7134 BFGS: 27 16:24:53 -196.510413 20.7673 BFGS: 28 16:24:53 -197.804299 21.7981 BFGS: 29 16:24:53 -199.098577 22.8088 BFGS: 30 16:24:53 -200.392824 23.8034 BFGS: 31 16:24:53 -201.686652 24.7833 BFGS: 32 16:24:53 -202.978501 25.7506 BFGS: 33 16:24:53 -204.267669 26.7035 BFGS: 34 16:24:53 -205.553024 27.6464 BFGS: 35 16:24:53 -206.833134 28.5771 BFGS: 36 16:24:53 -208.107657 29.4942 BFGS: 37 16:24:53 -209.376099 30.4002 BFGS: 38 16:24:53 -210.638921 31.2916 BFGS: 39 16:24:54 -211.896706 32.1693 BFGS: 40 16:24:54 -213.149840 33.0252 BFGS: 41 16:24:54 -214.399266 33.8583 BFGS: 42 16:24:54 -215.646439 34.6557 BFGS: 43 16:24:54 -216.892092 35.4126 BFGS: 44 16:24:54 -218.135087 36.1212 BFGS: 45 16:24:54 -219.375531 36.7719 BFGS: 46 16:24:54 -220.612476 37.3566 BFGS: 47 16:24:54 -221.846176 37.8647 BFGS: 48 16:24:54 -223.075648 38.2905 BFGS: 49 16:24:54 -224.300953 38.6196 BFGS: 50 16:24:54 -225.515926 38.8477 BFGS: 51 16:24:54 -226.718441 38.9660 BFGS: 52 16:24:54 -227.908911 38.9864 BFGS: 53 16:24:54 -229.089016 38.9018 BFGS: 54 16:24:54 -230.261865 38.7446 BFGS: 55 16:24:54 -231.430458 38.4853 BFGS: 56 16:24:54 -232.596566 38.6527 BFGS: 57 16:24:54 -233.761864 38.7674 BFGS: 58 16:24:54 -234.925916 38.9000 BFGS: 59 16:24:54 -236.089957 38.8885 BFGS: 60 16:24:54 -237.253698 38.8785 BFGS: 61 16:24:54 -238.417824 38.7736 BFGS: 62 16:24:54 -239.580976 38.6237 BFGS: 63 16:24:54 -240.743257 38.4078 BFGS: 64 16:24:55 -241.903630 38.1318 BFGS: 65 16:24:55 -243.063003 37.8032 BFGS: 66 16:24:55 -244.219331 37.4092 BFGS: 67 16:24:55 -245.374955 36.9731 BFGS: 68 16:24:55 -246.527969 36.4649 BFGS: 69 16:24:55 -247.681335 35.9349 BFGS: 70 16:24:55 -248.830692 35.3135 BFGS: 71 16:24:55 -249.982942 34.7078 BFGS: 72 16:24:55 -251.129299 33.9788 BFGS: 73 16:24:55 -252.282190 33.3145 BFGS: 74 16:24:55 -253.427565 32.5200 BFGS: 75 16:24:55 -254.579111 31.8061 BFGS: 76 16:24:55 -255.725699 31.0067 BFGS: 77 16:24:55 -256.876850 30.2748 BFGS: 78 16:24:55 -258.026743 29.8719 BFGS: 79 16:24:55 -259.179311 30.5704 BFGS: 80 16:24:55 -260.330618 31.3540 BFGS: 81 16:24:55 -261.482957 31.9779 BFGS: 82 16:24:55 -262.633794 32.6694 BFGS: 83 16:24:55 -263.785109 33.2196 BFGS: 84 16:24:55 -264.937704 33.8465 BFGS: 85 16:24:55 -266.093136 34.3401 BFGS: 86 16:24:55 -267.254455 34.9238 BFGS: 87 16:24:55 -268.421543 35.3650 BFGS: 88 16:24:55 -269.595472 35.9169 BFGS: 89 16:24:55 -270.780788 36.3212 BFGS: 90 16:24:55 -271.969547 36.8352 BFGS: 91 16:24:55 -273.173679 37.2553 BFGS: 92 16:24:55 -274.377760 37.7185 BFGS: 93 16:24:55 -275.594083 38.1626 BFGS: 94 16:24:55 -276.810598 38.6246 BFGS: 95 16:24:55 -278.029752 39.0821 BFGS: 96 16:24:55 -279.247202 39.5543 BFGS: 97 16:24:55 -280.463045 40.0238 BFGS: 98 16:24:56 -281.675243 40.5134 BFGS: 99 16:24:56 -282.885470 41.0007 BFGS: 100 16:24:56 -284.095648 41.4849 BFGS: 101 16:24:56 -285.308145 41.9813 BFGS: 102 16:24:56 -286.519798 42.4765 BFGS: 103 16:24:56 -287.730239 42.9876 BFGS: 104 16:24:56 -288.937307 43.4998 BFGS: 105 16:24:56 -290.141989 44.0273 BFGS: 106 16:24:56 -291.343184 44.5667 BFGS: 107 16:24:56 -292.543086 45.1017 BFGS: 108 16:24:56 -293.742287 45.6647 BFGS: 109 16:24:56 -294.941539 46.2125 BFGS: 110 16:24:56 -296.143053 46.7864 BFGS: 111 16:24:57 -297.346009 47.3281 BFGS: 112 16:24:57 -298.551611 47.9212 BFGS: 113 16:24:57 -299.758274 48.4163 BFGS: 114 16:24:57 -300.967571 49.0523 BFGS: 115 16:24:57 -302.174033 49.4533 BFGS: 116 16:24:57 -303.380958 50.0933 BFGS: 117 16:24:57 -304.582101 50.4528 BFGS: 118 16:24:57 -305.775495 50.9295 BFGS: 119 16:24:57 -306.964795 51.3951 BFGS: 120 16:24:58 -308.139404 51.6213 BFGS: 121 16:24:58 -309.313918 52.0643 BFGS: 122 16:24:58 -310.478720 52.2008 BFGS: 123 16:24:58 -311.649578 52.5361 BFGS: 124 16:24:58 -312.818926 52.6721 BFGS: 125 16:24:58 -314.001415 52.9012 BFGS: 126 16:24:58 -315.192855 53.2887 BFGS: 127 16:24:58 -316.399971 53.4497 BFGS: 128 16:24:59 -317.621591 53.6503 BFGS: 129 16:24:59 -318.859589 53.7401 BFGS: 130 16:24:59 -320.111634 53.7966 BFGS: 131 16:24:59 -321.379894 53.7922 BFGS: 132 16:24:59 -322.664833 53.7142 BFGS: 133 16:24:59 -323.967945 53.6327 BFGS: 134 16:24:59 -325.288543 53.5078 BFGS: 135 16:24:59 -326.630492 53.4697 BFGS: 136 16:24:59 -327.986286 53.4182 BFGS: 137 16:24:59 -329.362854 53.3370 BFGS: 138 16:25:00 -330.754402 53.2145 BFGS: 139 16:25:00 -332.169168 53.0863 BFGS: 140 16:25:00 -333.602644 52.8938 BFGS: 141 16:25:00 -335.055496 52.7179 BFGS: 142 16:25:00 -336.523842 52.4601 BFGS: 143 16:25:00 -338.006373 52.2315 BFGS: 144 16:25:00 -339.500706 51.9039 BFGS: 145 16:25:00 -341.002732 51.6196 BFGS: 146 16:25:00 -342.514161 51.5177 BFGS: 147 16:25:01 -344.028841 51.3705 BFGS: 148 16:25:01 -345.552710 51.2157 BFGS: 149 16:25:01 -347.078069 50.9937 BFGS: 150 16:25:01 -348.613157 50.7738 BFGS: 151 16:25:01 -350.150674 50.4936 BFGS: 152 16:25:01 -351.703042 50.2090 BFGS: 153 16:25:01 -353.264231 49.8739 BFGS: 154 16:25:01 -354.845638 49.5316 BFGS: 155 16:25:02 -356.440799 49.1475 BFGS: 156 16:25:02 -358.057438 48.7547 BFGS: 157 16:25:02 -359.689792 48.3280 BFGS: 158 16:25:02 -361.342587 47.8947 BFGS: 159 16:25:02 -363.010795 47.4284 BFGS: 160 16:25:02 -364.694364 46.9643 BFGS: 161 16:25:02 -366.390252 46.4659 BFGS: 162 16:25:02 -368.096747 45.9744 BFGS: 163 16:25:02 -369.814134 45.4500 BFGS: 164 16:25:02 -371.537639 44.9350 BFGS: 165 16:25:02 -373.272438 44.3919 BFGS: 166 16:25:02 -375.010995 43.8542 BFGS: 167 16:25:02 -376.760900 43.2994 BFGS: 168 16:25:02 -378.518708 42.7395 BFGS: 169 16:25:02 -380.290014 42.3160 BFGS: 170 16:25:02 -382.067160 42.5549 BFGS: 171 16:25:02 -383.861923 42.8556 BFGS: 172 16:25:02 -385.668754 43.1614 BFGS: 173 16:25:02 -387.499102 43.5205 BFGS: 174 16:25:02 -389.350062 43.8635 BFGS: 175 16:25:02 -391.232898 44.2760 BFGS: 176 16:25:03 -393.144687 44.6055 BFGS: 177 16:25:03 -395.103361 45.0727 BFGS: 178 16:25:03 -397.109976 45.2913 BFGS: 179 16:25:03 -399.195153 45.8438 BFGS: 180 16:25:03 -401.363067 45.7998 BFGS: 181 16:25:03 -403.667912 46.4277 BFGS: 182 16:25:03 -406.060167 46.0418 BFGS: 183 16:25:03 -408.357507 46.4016 BFGS: 184 16:25:03 -410.611841 47.1920 BFGS: 185 16:25:03 -412.813478 48.1613 BFGS: 186 16:25:04 -415.004088 48.7487 BFGS: 187 16:25:04 -417.174139 49.4652 BFGS: 188 16:25:04 -419.348755 49.8929 BFGS: 189 16:25:04 -421.513082 50.4627 BFGS: 190 16:25:04 -423.689369 50.8024 BFGS: 191 16:25:04 -425.870531 51.2480 BFGS: 192 16:25:05 -428.066844 51.5553 BFGS: 193 16:25:05 -430.264932 51.8346 BFGS: 194 16:25:05 -432.456744 52.1039 BFGS: 195 16:25:05 -434.655293 52.3162 BFGS: 196 16:25:06 -436.861939 52.4460 BFGS: 197 16:25:06 -439.077518 52.4768 BFGS: 198 16:25:06 -441.301789 52.3989 BFGS: 199 16:25:06 -443.535329 52.2063 BFGS: 200 16:25:07 -445.771364 51.9023 BFGS: 201 16:25:07 -448.013161 51.4900 BFGS: 202 16:25:07 -450.257352 50.9820 BFGS: 203 16:25:07 -452.499273 50.3914 BFGS: 204 16:25:08 -454.735588 49.7340 BFGS: 205 16:25:08 -456.964162 49.0219 BFGS: 206 16:25:08 -459.178540 48.2739 BFGS: 207 16:25:08 -461.379728 47.4958 BFGS: 208 16:25:08 -463.564887 46.7019 BFGS: 209 16:25:08 -465.732511 45.8953 BFGS: 210 16:25:09 -467.879719 45.0832 BFGS: 211 16:25:09 -470.005601 44.2682 BFGS: 212 16:25:09 -472.106530 43.4572 BFGS: 213 16:25:09 -474.186908 42.6431 BFGS: 214 16:25:09 -476.239744 41.8341 BFGS: 215 16:25:10 -478.261643 41.0224 BFGS: 216 16:25:10 -480.255455 40.2204 BFGS: 217 16:25:10 -482.224708 39.4080 BFGS: 218 16:25:10 -484.168021 38.6071 BFGS: 219 16:25:10 -486.087047 37.7871 BFGS: 220 16:25:11 -487.978540 36.9876 BFGS: 221 16:25:11 -489.838562 36.1602 BFGS: 222 16:25:11 -491.669607 35.3672 BFGS: 223 16:25:11 -493.459932 34.5390 BFGS: 224 16:25:11 -495.219379 33.7631 BFGS: 225 16:25:12 -496.933697 32.9432 BFGS: 226 16:25:12 -498.625018 32.1852 BFGS: 227 16:25:12 -500.269174 31.3896 BFGS: 228 16:25:12 -501.894125 30.6482 BFGS: 229 16:25:12 -503.481276 29.8894 BFGS: 230 16:25:12 -505.051095 29.1673 BFGS: 231 16:25:13 -506.593630 28.4492 BFGS: 232 16:25:13 -508.118899 27.7532 BFGS: 233 16:25:13 -509.627682 27.0668 BFGS: 234 16:25:13 -511.125519 26.3934 BFGS: 235 16:25:13 -512.617150 25.7312 BFGS: 236 16:25:13 -514.104317 25.0771 BFGS: 237 16:25:14 -515.589530 24.4290 BFGS: 238 16:25:14 -517.074384 23.7882 BFGS: 239 16:25:14 -518.557541 23.1518 BFGS: 240 16:25:14 -520.037400 22.5223 BFGS: 241 16:25:15 -521.514640 21.8984 BFGS: 242 16:25:15 -522.990671 21.2800 BFGS: 243 16:25:15 -524.462568 20.6689 BFGS: 244 16:25:15 -525.929566 20.0649 BFGS: 245 16:25:15 -527.391446 19.4703 BFGS: 246 16:25:15 -528.845503 18.8809 BFGS: 247 16:25:16 -530.288942 18.3059 BFGS: 248 16:25:16 -531.726435 17.7386 BFGS: 249 16:25:16 -533.152962 17.1833 BFGS: 250 16:25:16 -534.571097 16.6373 BFGS: 251 16:25:16 -535.979465 16.1018 BFGS: 252 16:25:16 -537.377249 15.5779 BFGS: 253 16:25:16 -538.762061 15.0681 BFGS: 254 16:25:16 -540.133669 14.5693 BFGS: 255 16:25:17 -541.492110 14.0834 BFGS: 256 16:25:17 -542.835396 13.6092 BFGS: 257 16:25:17 -544.163791 13.1497 BFGS: 258 16:25:17 -545.478387 12.7024 BFGS: 259 16:25:17 -546.777141 12.2702 BFGS: 260 16:25:17 -548.061352 11.8547 BFGS: 261 16:25:17 -549.327882 11.4493 BFGS: 262 16:25:18 -550.581443 11.0548 BFGS: 263 16:25:18 -551.821428 10.6736 BFGS: 264 16:25:18 -553.047594 10.3033 BFGS: 265 16:25:18 -554.256837 9.9474 BFGS: 266 16:25:18 -555.453276 9.6008 BFGS: 267 16:25:18 -556.636382 9.3768 BFGS: 268 16:25:18 -557.806226 9.3377 BFGS: 269 16:25:19 -558.961590 9.3028 BFGS: 270 16:25:19 -560.105545 9.2701 BFGS: 271 16:25:19 -561.238302 9.2404 BFGS: 272 16:25:19 -562.358586 9.2105 BFGS: 273 16:25:19 -563.468512 9.1827 BFGS: 274 16:25:19 -564.568303 9.1569 BFGS: 275 16:25:20 -565.657249 9.1308 BFGS: 276 16:25:20 -566.738570 9.1066 BFGS: 277 16:25:20 -567.812340 9.0842 BFGS: 278 16:25:20 -568.878310 9.0617 BFGS: 279 16:25:20 -569.939183 9.0394 BFGS: 280 16:25:20 -570.994484 9.0164 BFGS: 281 16:25:21 -572.045639 8.9955 BFGS: 282 16:25:21 -573.094789 8.9731 BFGS: 283 16:25:21 -574.143870 8.9550 BFGS: 284 16:25:21 -575.197409 8.9345 BFGS: 285 16:25:21 -576.257246 8.9144 BFGS: 286 16:25:22 -577.320900 8.8922 BFGS: 287 16:25:22 -578.390035 8.8695 BFGS: 288 16:25:22 -579.464999 8.8445 BFGS: 289 16:25:22 -580.547844 8.8188 BFGS: 290 16:25:22 -581.638487 8.7921 BFGS: 291 16:25:23 -582.736750 8.7640 BFGS: 292 16:25:23 -583.841478 8.7362 BFGS: 293 16:25:23 -584.955413 8.7079 BFGS: 294 16:25:23 -586.080055 8.6781 BFGS: 295 16:25:23 -587.210288 8.6466 BFGS: 296 16:25:23 -588.348053 8.6156 BFGS: 297 16:25:24 -589.495682 8.5846 BFGS: 298 16:25:24 -590.652852 8.5524 BFGS: 299 16:25:24 -591.818148 8.5222 BFGS: 300 16:25:24 -592.991482 8.4907 BFGS: 301 16:25:24 -594.171246 8.4592 BFGS: 302 16:25:25 -595.359604 8.4455 BFGS: 303 16:25:25 -596.556524 8.4315 BFGS: 304 16:25:25 -597.761862 8.4178 BFGS: 305 16:25:25 -598.977757 8.4127 BFGS: 306 16:25:25 -600.203326 8.4630 BFGS: 307 16:25:26 -601.435356 8.5123 BFGS: 308 16:25:26 -602.674606 8.5661 BFGS: 309 16:25:26 -603.921004 8.6203 BFGS: 310 16:25:26 -605.175770 8.6794 BFGS: 311 16:25:26 -606.388351 8.7425 BFGS: 312 16:25:27 -607.617651 8.7648 BFGS: 313 16:25:27 -608.852952 8.7554 BFGS: 314 16:25:27 -610.114749 8.7369 BFGS: 315 16:25:27 -611.332124 8.6715 BFGS: 316 16:25:27 -612.610736 8.6393 BFGS: 317 16:25:28 -613.853367 8.5382 BFGS: 318 16:25:28 -615.044533 8.4122 BFGS: 319 16:25:28 -616.225499 8.2883 BFGS: 320 16:25:28 -617.382572 8.1570 BFGS: 321 16:25:29 -618.525367 8.0272 BFGS: 322 16:25:29 -619.651032 7.8987 BFGS: 323 16:25:29 -620.770056 7.7638 BFGS: 324 16:25:29 -621.890768 7.8341 BFGS: 325 16:25:29 -623.020627 8.0743 BFGS: 326 16:25:29 -624.180921 8.3700 BFGS: 327 16:25:29 -625.314778 8.7369 BFGS: 328 16:25:29 -626.426315 9.1979 BFGS: 329 16:25:29 -627.533250 9.7646 BFGS: 330 16:25:29 -628.576827 10.3631 BFGS: 331 16:25:29 -629.591477 10.9649 BFGS: 332 16:25:29 -630.592857 11.5398 BFGS: 333 16:25:29 -631.577490 12.0821 BFGS: 334 16:25:30 -632.549484 12.5873 BFGS: 335 16:25:30 -633.534215 13.0698 BFGS: 336 16:25:30 -634.546775 13.5415 BFGS: 337 16:25:30 -635.574608 14.0025 BFGS: 338 16:25:30 -636.610620 14.4559 BFGS: 339 16:25:30 -637.652799 14.9085 BFGS: 340 16:25:30 -638.701869 15.3613 BFGS: 341 16:25:30 -639.758214 15.8159 BFGS: 342 16:25:30 -640.819819 16.2595 BFGS: 343 16:25:31 -641.883838 16.6771 BFGS: 344 16:25:31 -642.942599 17.0476 BFGS: 345 16:25:31 -643.922801 17.3236 BFGS: 346 16:25:31 -644.748253 17.4306 BFGS: 347 16:25:31 -645.495734 17.3383 BFGS: 348 16:25:31 -646.251538 17.0811 BFGS: 349 16:25:32 -647.043005 16.7056 BFGS: 350 16:25:32 -647.868859 16.2358 BFGS: 351 16:25:32 -648.702365 15.6927 BFGS: 352 16:25:32 -649.475308 15.3625 BFGS: 353 16:25:32 -650.188926 15.4775 BFGS: 354 16:25:33 -650.850362 15.5914 BFGS: 355 16:25:33 -651.470134 15.7046 BFGS: 356 16:25:33 -652.060174 15.8182 BFGS: 357 16:25:33 -652.633069 15.9421 BFGS: 358 16:25:34 -653.201005 16.0625 BFGS: 359 16:25:34 -653.781119 16.1880 BFGS: 360 16:25:34 -654.389150 16.3252 BFGS: 361 16:25:34 -655.038552 16.4633 BFGS: 362 16:25:35 -655.661662 16.5854 BFGS: 363 16:25:35 -656.268836 16.7060 BFGS: 364 16:25:35 -656.872610 16.8029 BFGS: 365 16:25:35 -657.481336 16.8938 BFGS: 366 16:25:36 -658.099883 16.9860 BFGS: 367 16:25:36 -658.729891 17.0573 BFGS: 368 16:25:36 -659.376981 17.1277 BFGS: 369 16:25:36 -660.043191 17.1903 BFGS: 370 16:25:36 -660.733253 17.2521 BFGS: 371 16:25:37 -661.448847 17.5587 BFGS: 372 16:25:37 -662.196121 18.4875 BFGS: 373 16:25:37 -662.977155 19.4678 BFGS: 374 16:25:37 -663.789390 20.4872 BFGS: 375 16:25:37 -664.624862 21.5356 BFGS: 376 16:25:37 -665.478652 22.5844 BFGS: 377 16:25:37 -666.345731 23.6196 BFGS: 378 16:25:38 -667.226778 24.6321 BFGS: 379 16:25:38 -668.129677 25.6134 BFGS: 380 16:25:38 -669.058982 26.5621 BFGS: 381 16:25:38 -670.019842 27.4745 BFGS: 382 16:25:39 -671.012962 28.3461 BFGS: 383 16:25:39 -672.036499 29.1756 BFGS: 384 16:25:39 -673.099555 29.9487 BFGS: 385 16:25:39 -674.196088 30.6696 BFGS: 386 16:25:39 -675.326208 31.3300 BFGS: 387 16:25:39 -676.485576 31.9333 BFGS: 388 16:25:39 -677.670921 32.4765 BFGS: 389 16:25:40 -678.879284 32.9597 BFGS: 390 16:25:40 -680.105469 33.3931 BFGS: 391 16:25:40 -681.349033 33.7741 BFGS: 392 16:25:40 -682.606430 34.1030 BFGS: 393 16:25:40 -683.876301 34.3924 BFGS: 394 16:25:40 -685.157634 34.6388 BFGS: 395 16:25:40 -686.449965 34.8488 BFGS: 396 16:25:40 -687.751281 35.0280 BFGS: 397 16:25:40 -689.062290 35.1762 BFGS: 398 16:25:40 -690.380003 35.3010 BFGS: 399 16:25:40 -691.706233 35.4008 BFGS: 400 16:25:40 -693.045517 35.4698 BFGS: 401 16:25:40 -694.403336 35.5090 BFGS: 402 16:25:41 -695.775795 35.5293 BFGS: 403 16:25:41 -697.175767 35.5067 BFGS: 404 16:25:41 -698.604724 35.4590 BFGS: 405 16:25:41 -700.076841 35.3593 BFGS: 406 16:25:41 -701.594150 35.2302 BFGS: 407 16:25:41 -703.176853 35.0364 BFGS: 408 16:25:41 -704.838033 34.7955 BFGS: 409 16:25:41 -706.594174 34.4911 BFGS: 410 16:25:41 -708.457135 34.1340 BFGS: 411 16:25:41 -710.452592 33.7103 BFGS: 412 16:25:41 -712.594187 33.2334 BFGS: 413 16:25:41 -714.900072 32.6984 BFGS: 414 16:25:41 -717.372643 32.1255 BFGS: 415 16:25:41 -720.027154 31.5086 BFGS: 416 16:25:41 -722.869548 30.8611 BFGS: 417 16:25:41 -725.896482 30.1874 BFGS: 418 16:25:41 -729.108662 29.4896 BFGS: 419 16:25:41 -732.502224 28.7677 BFGS: 420 16:25:41 -736.086388 28.0080 BFGS: 421 16:25:41 -739.810283 27.2262 BFGS: 422 16:25:41 -743.471744 26.4262 BFGS: 423 16:25:41 -746.966451 25.6281 BFGS: 424 16:25:42 -750.269379 24.8237 BFGS: 425 16:25:42 -753.361626 24.0100 BFGS: 426 16:25:42 -756.208435 23.2062 BFGS: 427 16:25:42 -758.806868 22.4102 BFGS: 428 16:25:42 -761.210817 21.6198 BFGS: 429 16:25:42 -763.492537 20.7880 BFGS: 430 16:25:42 -765.782315 19.8366 BFGS: 431 16:25:42 -768.240489 18.5794 BFGS: 432 16:25:42 -770.472804 17.2099 BFGS: 433 16:25:42 -772.649639 15.5906 BFGS: 434 16:25:42 -774.614077 14.0577 BFGS: 435 16:25:42 -775.899164 13.6231 BFGS: 436 16:25:42 -777.022240 12.8066 BFGS: 437 16:25:42 -777.921151 11.9538 BFGS: 438 16:25:43 -778.784960 11.0258 BFGS: 439 16:25:43 -779.567855 10.7743 BFGS: 440 16:25:43 -780.243548 10.8342 BFGS: 441 16:25:44 -780.798989 10.9589 BFGS: 442 16:25:44 -781.263563 11.0488 BFGS: 443 16:25:44 -781.712879 11.1064 BFGS: 444 16:25:44 -782.171795 11.1100 BFGS: 445 16:25:45 -782.665466 11.0578 BFGS: 446 16:25:45 -783.211282 10.9440 BFGS: 447 16:25:45 -783.819031 10.7585 BFGS: 448 16:25:46 -784.504371 10.4794 BFGS: 449 16:25:46 -785.276946 10.0753 BFGS: 450 16:25:46 -786.157179 9.9272 BFGS: 451 16:25:47 -787.155038 9.8140 BFGS: 452 16:25:47 -788.181567 9.6639 BFGS: 453 16:25:47 -788.974596 9.4929 BFGS: 454 16:25:47 -789.654999 9.2798 BFGS: 455 16:25:48 -790.304438 9.0500 BFGS: 456 16:25:48 -790.941638 8.8182 BFGS: 457 16:25:48 -791.565425 8.5974 BFGS: 458 16:25:49 -792.105380 8.4242 BFGS: 459 16:25:49 -792.519026 8.3184 BFGS: 460 16:25:49 -792.855715 8.2582 BFGS: 461 16:25:49 -793.175422 8.6255 BFGS: 462 16:25:50 -793.472625 8.9265 BFGS: 463 16:25:50 -793.792400 8.9065 BFGS: 464 16:25:50 -794.089639 8.7269 BFGS: 465 16:25:51 -794.384807 8.5916 BFGS: 466 16:25:51 -794.644165 8.5698 BFGS: 467 16:25:51 -794.844470 8.5871 BFGS: 468 16:25:51 -794.997201 8.5367 BFGS: 469 16:25:52 -795.157774 8.3860 BFGS: 470 16:25:52 -795.334983 8.1126 BFGS: 471 16:25:52 -795.539528 8.1795 BFGS: 472 16:25:53 -795.750718 8.8171 BFGS: 473 16:25:53 -795.955524 9.1040 BFGS: 474 16:25:53 -796.166188 8.9951 BFGS: 475 16:25:53 -796.399624 8.5647 BFGS: 476 16:25:54 -796.663319 7.9870 BFGS: 477 16:25:54 -796.942687 7.5630 BFGS: 478 16:25:54 -797.208558 7.4651 BFGS: 479 16:25:54 -797.463435 7.6372 BFGS: 480 16:25:54 -797.773860 7.8160 BFGS: 481 16:25:54 -798.225061 7.7781 BFGS: 482 16:25:55 -798.724323 7.4611 BFGS: 483 16:25:55 -799.243904 7.4801 BFGS: 484 16:25:55 -799.814913 7.8852 BFGS: 485 16:25:55 -800.434654 8.3131 BFGS: 486 16:25:55 -801.054823 8.8365 BFGS: 487 16:25:55 -801.643143 9.4366 BFGS: 488 16:25:55 -802.264122 10.0878 BFGS: 489 16:25:56 -802.924066 10.6263 BFGS: 490 16:25:56 -803.658079 11.0257 BFGS: 491 16:25:56 -804.535603 11.2762 BFGS: 492 16:25:56 -805.617425 11.3941 BFGS: 493 16:25:56 -806.971963 11.3498 BFGS: 494 16:25:56 -808.588407 11.1415 BFGS: 495 16:25:56 -810.238223 10.7851 BFGS: 496 16:25:56 -811.888442 10.3170 BFGS: 497 16:25:56 -813.455735 9.7430 BFGS: 498 16:25:57 -814.793961 9.1374 BFGS: 499 16:25:57 -815.750868 8.4997 BFGS: 500 16:25:57 -816.392713 7.7777 BFGS: 501 16:25:57 -816.783887 7.0114 BFGS: 502 16:25:57 -816.935528 6.8871 BFGS: 503 16:25:57 -817.082643 6.0729 BFGS: 504 16:25:57 -817.185890 5.9733 BFGS: 505 16:25:57 -817.282790 6.2715 BFGS: 506 16:25:57 -817.408180 6.3263 BFGS: 507 16:25:57 -817.481658 6.4751 BFGS: 508 16:25:57 -817.612527 6.3109 BFGS: 509 16:25:57 -817.799902 6.2437 BFGS: 510 16:25:58 -818.119506 6.9666 BFGS: 511 16:25:58 -818.479843 7.2419 BFGS: 512 16:25:58 -818.909753 7.3484 BFGS: 513 16:25:58 -819.368292 7.1063 BFGS: 514 16:25:58 -819.893339 7.4619 BFGS: 515 16:25:58 -820.440002 8.0600 BFGS: 516 16:25:58 -820.935921 8.3687 BFGS: 517 16:25:58 -821.431527 8.5712 BFGS: 518 16:25:58 -821.893507 8.6095 BFGS: 519 16:25:58 -822.353837 8.5559 BFGS: 520 16:25:58 -822.779648 8.3783 BFGS: 521 16:25:59 -823.174747 8.0891 BFGS: 522 16:25:59 -823.490236 7.6628 BFGS: 523 16:25:59 -823.706014 7.0674 BFGS: 524 16:25:59 -823.775119 6.6140 BFGS: 525 16:25:59 -823.825456 6.4232 BFGS: 526 16:25:59 -823.863517 6.2986 BFGS: 527 16:25:59 -823.894883 6.2607 BFGS: 528 16:25:59 -823.938162 6.1945 BFGS: 529 16:25:59 -823.994750 6.0559 BFGS: 530 16:25:59 -824.081763 5.9835 BFGS: 531 16:26:00 -824.115180 5.9802 BFGS: 532 16:26:00 -824.139871 6.1548 BFGS: 533 16:26:00 -824.160380 6.1831 BFGS: 534 16:26:00 -824.220718 6.3821 BFGS: 535 16:26:00 -824.291370 6.2695 BFGS: 536 16:26:00 -824.526622 6.0080 BFGS: 537 16:26:00 -824.817184 5.5415 BFGS: 538 16:26:00 -825.305708 4.9828 BFGS: 539 16:26:01 -826.014676 4.8759 BFGS: 540 16:26:01 -826.688158 5.1480 BFGS: 541 16:26:01 -827.253814 5.2856 BFGS: 542 16:26:01 -827.712412 5.2750 BFGS: 543 16:26:01 -828.082427 5.1955 BFGS: 544 16:26:01 -828.374521 5.1869 BFGS: 545 16:26:01 -828.589754 5.2332 BFGS: 546 16:26:02 -828.728219 5.2770 BFGS: 547 16:26:02 -828.785292 5.3321 BFGS: 548 16:26:02 -828.795445 5.3571 BFGS: 549 16:26:02 -828.818708 5.4129 BFGS: 550 16:26:02 -828.824770 5.4428 BFGS: 551 16:26:03 -828.835143 5.4637 BFGS: 552 16:26:03 -828.846990 5.4335 BFGS: 553 16:26:03 -828.875601 5.3155 BFGS: 554 16:26:03 -828.924958 5.1641 BFGS: 555 16:26:03 -829.038460 4.8797 BFGS: 556 16:26:03 -829.246781 4.4834 BFGS: 557 16:26:04 -829.504626 4.1420 BFGS: 558 16:26:04 -829.806090 4.0272 BFGS: 559 16:26:04 -830.139372 3.9153 BFGS: 560 16:26:04 -830.499248 3.7863 BFGS: 561 16:26:04 -830.893609 3.5977 BFGS: 562 16:26:05 -831.294880 3.4037 BFGS: 563 16:26:05 -831.708454 3.3481 BFGS: 564 16:26:05 -832.087662 3.2843 BFGS: 565 16:26:05 -832.458000 3.2838 BFGS: 566 16:26:05 -832.682613 3.1782 BFGS: 567 16:26:06 -832.765447 3.2281 BFGS: 568 16:26:06 -832.794297 3.2767 BFGS: 569 16:26:06 -832.813652 3.1062 BFGS: 570 16:26:06 -832.823246 3.0507 BFGS: 571 16:26:06 -832.838324 2.9597 BFGS: 572 16:26:06 -832.849633 3.0336 BFGS: 573 16:26:07 -832.867992 3.1030 BFGS: 574 16:26:07 -832.888496 3.2491 BFGS: 575 16:26:07 -832.916825 3.3044 BFGS: 576 16:26:07 -832.960989 3.3867 BFGS: 577 16:26:07 -833.039975 3.3770 BFGS: 578 16:26:07 -833.186676 3.2902 BFGS: 579 16:26:08 -833.465006 3.0454 BFGS: 580 16:26:08 -833.824440 2.5249 BFGS: 581 16:26:08 -834.235502 2.1149 BFGS: 582 16:26:08 -834.609950 1.4339 BFGS: 583 16:26:08 -834.819778 1.4432 BFGS: 584 16:26:08 -834.843205 1.2400 BFGS: 585 16:26:09 -834.850649 1.2140 BFGS: 586 16:26:09 -834.851721 1.1996 BFGS: 587 16:26:09 -834.852113 1.2181 BFGS: 588 16:26:09 -834.852348 1.2259 BFGS: 589 16:26:09 -834.852461 1.2317 BFGS: 590 16:26:10 -834.852529 1.2414 BFGS: 591 16:26:10 -834.852556 1.2445 BFGS: 592 16:26:10 -834.852575 1.2507 BFGS: 593 16:26:10 -834.852576 1.2505 BFGS: 594 16:26:10 -834.852577 1.2503 BFGS: 595 16:26:10 -834.852577 1.2500 BFGS: 596 16:26:11 -834.852577 1.2496 BFGS: 597 16:26:11 -834.852577 1.2495 BFGS: 598 16:26:11 -834.852577 1.2493 BFGS: 599 16:26:11 -834.852577 1.2493 BFGS: 600 16:26:11 -834.852577 1.2492 BFGS: 601 16:26:11 -834.852577 1.2493 BFGS: 602 16:26:11 -834.852577 1.2493 BFGS: 603 16:26:12 -834.852577 1.2493 BFGS: 604 16:26:12 -834.852577 1.2493 BFGS: 605 16:26:12 -834.852577 1.2493 BFGS: 606 16:26:12 -834.852577 1.2494 BFGS: 607 16:26:12 -834.852577 1.2494 BFGS: 608 16:26:12 -834.852578 1.2496 BFGS: 609 16:26:13 -834.852578 1.2497 BFGS: 610 16:26:13 -834.852581 1.2500 BFGS: 611 16:26:13 -834.852587 1.2504 BFGS: 612 16:26:13 -834.852602 1.2511 BFGS: 613 16:26:13 -834.852643 1.2521 BFGS: 614 16:26:13 -834.852750 1.2535 BFGS: 615 16:26:14 -834.853031 1.2554 BFGS: 616 16:26:14 -834.853765 1.2575 BFGS: 617 16:26:14 -834.855687 1.2579 BFGS: 618 16:26:14 -834.860675 1.2525 BFGS: 619 16:26:14 -834.873045 1.2237 BFGS: 620 16:26:14 -834.903649 1.1705 BFGS: 621 16:26:15 -834.969732 1.2522 BFGS: 622 16:26:15 -835.079786 1.2803 BFGS: 623 16:26:15 -835.181947 1.0314 BFGS: 624 16:26:15 -835.216919 0.7435 BFGS: 625 16:26:15 -835.221951 0.6579 BFGS: 626 16:26:15 -835.222396 0.6483 BFGS: 627 16:26:16 -835.222446 0.6467 BFGS: 628 16:26:16 -835.222473 0.6437 BFGS: 629 16:26:16 -835.222478 0.6438 BFGS: 630 16:26:16 -835.222508 0.6420 BFGS: 631 16:26:16 -835.222547 0.6432 BFGS: 632 16:26:16 -835.222665 0.6437 BFGS: 633 16:26:17 -835.222951 0.6452 BFGS: 634 16:26:17 -835.223717 0.6406 BFGS: 635 16:26:17 -835.225233 0.6372 BFGS: 636 16:26:17 -835.231014 0.6030 BFGS: 637 16:26:17 -835.241612 0.5248 BFGS: 638 16:26:17 -835.259709 0.3985 BFGS: 639 16:26:18 -835.275910 0.2802 BFGS: 640 16:26:18 -835.283007 0.0927 BFGS: 641 16:26:18 -835.283954 0.0143 BFGS: 642 16:26:18 -835.283991 0.0030 BFGS: 643 16:26:18 -835.283992 0.0006 BFGS: 644 16:26:18 -835.283992 0.0003 BFGS: 645 16:26:18 -835.283992 0.0001 BFGS: 646 16:26:18 -835.283992 0.0000 BFGS: 647 16:26:18 -835.283992 0.0000 BFGS: 648 16:26:19 -835.283992 0.0000 BFGS: 649 16:26:19 -835.283992 0.0000 BFGS: 650 16:26:19 -835.283992 0.0000 BFGS: 651 16:26:19 -835.283992 0.0000 BFGS: 652 16:26:19 -835.283992 0.0000 Minimization converged after 652 steps. Maximum force component: 1.0796180730768441e-08 eV/Angstrom Maximum stress component: 1.1087800523926994e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.08794683 0.92084589 0.34422791] [0.91205317 0.42084589 0.15577209] [0.91205317 0.07915411 0.65577209] [0.08794683 0.57915411 0.84422791] [0.8173794 0.97417556 0.27337995] [0.1826206 0.47417556 0.22662005] [0.1826206 0.02582444 0.72662005] [0.8173794 0.52582444 0.77337995] [0.0214705 0.82098242 0.99811818] [0.9785295 0.32098242 0.50188182] [0.9785295 0.17901758 0.00188182] [0.0214705 0.67901758 0.49811818] [0.45611633 0.56541268 0.30870061] [0.54388367 0.06541268 0.19129939] [0.54388367 0.43458732 0.69129939] [0.45611633 0.93458732 0.80870061] [0.230875 0.25562078 0.04314797] [0.769125 0.75562078 0.45685203] [0.769125 0.74437922 0.95685203] [0.230875 0.24437922 0.54314797] [0.65301591 0.88802098 0.57859524] [0.34698409 0.38802098 0.92140476] [0.34698409 0.11197902 0.42140476] [0.65301591 0.61197902 0.07859524] [0.39510174 0.73402502 0.98563475] [0.60489826 0.23402502 0.51436525] [0.60489826 0.26597498 0.01436525] [0.39510174 0.76597498 0.48563475] [0.71134997 0.4059709 0.39301915] [0.28865003 0.9059709 0.10698085] [0.28865003 0.5940291 0.60698085] [0.71134997 0.0940291 0.89301915]] cellpar = Cell([[10.172036966674929, -4.347823335158834e-17, -2.3660493292615112], [-2.2102895314054926e-17, 6.388047524917441, -1.2185823941612355e-17], [-5.157247094566857, 1.7977121873406884e-18, 5.8604437175096225]]) forces = [[-1.95859812e-09 -1.97595984e-09 5.22091906e-09] [ 1.95859812e-09 -1.97595984e-09 -5.22091906e-09] [ 1.95859812e-09 1.97595984e-09 -5.22091906e-09] [-1.95859812e-09 1.97595984e-09 5.22091906e-09] [-2.14181406e-09 -5.19157424e-10 1.96827225e-09] [ 2.14181406e-09 -5.19157424e-10 -1.96827225e-09] [ 2.14181406e-09 5.19157424e-10 -1.96827225e-09] [-2.14181406e-09 5.19157424e-10 1.96827225e-09] [-1.54702515e-09 -2.62403535e-09 -2.55692141e-09] [ 1.54702515e-09 -2.62403535e-09 2.55692141e-09] [ 1.54702515e-09 2.62403535e-09 2.55692141e-09] [-1.54702515e-09 2.62403535e-09 -2.55692141e-09] [-4.39317947e-10 4.78525744e-09 1.36205902e-09] [ 4.39317947e-10 4.78525744e-09 -1.36205902e-09] [ 4.39317947e-10 -4.78525744e-09 -1.36205902e-09] [-4.39317947e-10 -4.78525744e-09 1.36205902e-09] [ 6.63270313e-09 3.61499606e-10 3.10908468e-10] [-6.63270313e-09 3.61499606e-10 -3.10908468e-10] [-6.63270313e-09 -3.61499606e-10 -3.10908468e-10] [ 6.63270313e-09 -3.61499606e-10 3.10908468e-10] [ 1.07961807e-08 -5.33313809e-10 -2.47056951e-09] [-1.07961807e-08 -5.33313809e-10 2.47056951e-09] [-1.07961807e-08 5.33313809e-10 2.47056951e-09] [ 1.07961807e-08 5.33313809e-10 -2.47056951e-09] [-5.82243032e-09 1.17534867e-09 3.17417392e-09] [ 5.82243032e-09 1.17534867e-09 -3.17417392e-09] [ 5.82243032e-09 -1.17534867e-09 -3.17417392e-09] [-5.82243032e-09 -1.17534867e-09 3.17417392e-09] [-3.70183057e-09 -3.68541888e-10 3.93186902e-09] [ 3.70183057e-09 -3.68541888e-10 -3.93186902e-09] [ 3.70183057e-09 3.68541888e-10 -3.93186902e-09] [-3.70183057e-09 3.68541888e-10 3.93186902e-09]] stress = [ 4.75801980e-11 -1.10878005e-10 -2.61656839e-11 -3.02652706e-29 -4.02000115e-11 3.63877579e-28] energy per atom = -26.102624752990696 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.35696914 0.04837793 0.08538691] [0.07092863 0.19144369 0.07985252] [0.81291411 0.28821875 0.85654043] [0.93948214 0.99215198 0.6859316 ] [0.31900223 0.22845373 0.14785627] [0.2220305 0.09464376 0.86789179] [0.71572353 0.14291176 0.57723071] [0.64957547 0.12842072 0.68085578]] spacegroup = 14 cell = [[12.5091, 0, 0], [0, 10.6049, 0], [-12.742976700604, 0, 9.377778825386]] ========================================= Step Time Energy fmax BFGS: 0 16:26:22 -156.499746 2.8620 BFGS: 1 16:26:22 -158.209607 3.6388 BFGS: 2 16:26:22 -158.864513 3.9605 BFGS: 3 16:26:22 -159.477459 4.1689 BFGS: 4 16:26:22 -160.091856 4.3361 BFGS: 5 16:26:22 -160.710243 4.4901 BFGS: 6 16:26:23 -161.330076 4.6415 BFGS: 7 16:26:23 -161.945581 4.7942 BFGS: 8 16:26:23 -162.547868 4.9578 BFGS: 9 16:26:23 -163.122054 5.1361 BFGS: 10 16:26:23 -163.646600 5.3272 BFGS: 11 16:26:23 -164.140236 5.5064 BFGS: 12 16:26:23 -164.638537 5.6580 BFGS: 13 16:26:23 -165.127406 5.7947 BFGS: 14 16:26:23 -165.608987 5.9227 BFGS: 15 16:26:23 -166.084183 6.0440 BFGS: 16 16:26:23 -166.556019 6.1617 BFGS: 17 16:26:23 -167.027583 6.2803 BFGS: 18 16:26:23 -167.502613 6.3970 BFGS: 19 16:26:23 -167.980514 6.5139 BFGS: 20 16:26:23 -168.464660 6.6278 BFGS: 21 16:26:23 -168.956776 6.7399 BFGS: 22 16:26:23 -169.457330 6.8503 BFGS: 23 16:26:23 -169.968129 6.9594 BFGS: 24 16:26:23 -170.490950 7.0681 BFGS: 25 16:26:23 -171.028078 7.1770 BFGS: 26 16:26:23 -171.579603 7.2824 BFGS: 27 16:26:23 -172.146207 7.3870 BFGS: 28 16:26:23 -172.728966 7.4908 BFGS: 29 16:26:23 -173.329011 7.5965 BFGS: 30 16:26:23 -173.948459 7.7017 BFGS: 31 16:26:23 -174.587660 7.8051 BFGS: 32 16:26:23 -175.247350 7.9085 BFGS: 33 16:26:23 -175.928777 8.0122 BFGS: 34 16:26:23 -176.634605 8.1144 BFGS: 35 16:26:24 -177.364264 8.2167 BFGS: 36 16:26:24 -178.117643 8.3190 BFGS: 37 16:26:24 -178.896440 8.4223 BFGS: 38 16:26:24 -179.700960 8.5252 BFGS: 39 16:26:24 -180.533004 8.6307 BFGS: 40 16:26:24 -181.394285 8.7364 BFGS: 41 16:26:24 -182.286374 8.8413 BFGS: 42 16:26:24 -183.210355 8.9471 BFGS: 43 16:26:24 -184.168633 9.0545 BFGS: 44 16:26:24 -185.163527 9.1624 BFGS: 45 16:26:24 -186.198277 9.2716 BFGS: 46 16:26:24 -187.275796 9.3862 BFGS: 47 16:26:24 -188.402281 9.4992 BFGS: 48 16:26:24 -189.579819 9.6131 BFGS: 49 16:26:24 -190.812068 9.7279 BFGS: 50 16:26:24 -192.105274 9.8478 BFGS: 51 16:26:24 -193.466862 9.9687 BFGS: 52 16:26:24 -194.904055 10.0905 BFGS: 53 16:26:24 -196.424791 10.2129 BFGS: 54 16:26:24 -198.039871 10.3381 BFGS: 55 16:26:24 -199.760432 10.4650 BFGS: 56 16:26:24 -201.600120 10.5958 BFGS: 57 16:26:24 -203.576305 10.7303 BFGS: 58 16:26:24 -205.700355 10.8872 BFGS: 59 16:26:24 -207.985156 11.0268 BFGS: 60 16:26:24 -210.454135 11.1708 BFGS: 61 16:26:24 -213.120951 11.3142 BFGS: 62 16:26:24 -216.010343 11.4566 BFGS: 63 16:26:24 -219.151385 11.6023 BFGS: 64 16:26:24 -222.620665 11.7380 BFGS: 65 16:26:24 -226.718427 11.8642 BFGS: 66 16:26:24 -232.118674 11.9671 BFGS: 67 16:26:24 -235.327729 11.8792 BFGS: 68 16:26:24 -241.125328 12.0689 BFGS: 69 16:26:24 -245.094084 12.1837 BFGS: 70 16:26:24 -249.669309 12.2743 BFGS: 71 16:26:24 -254.747257 12.4286 BFGS: 72 16:26:24 -257.562940 12.4971 BFGS: 73 16:26:24 -260.498558 12.5862 BFGS: 74 16:26:24 -263.364754 12.6747 BFGS: 75 16:26:24 -266.181600 12.7532 BFGS: 76 16:26:24 -268.999895 12.8207 BFGS: 77 16:26:24 -271.840621 12.8762 BFGS: 78 16:26:24 -274.698211 12.9186 BFGS: 79 16:26:24 -277.557195 12.9491 BFGS: 80 16:26:25 -280.400084 12.9604 BFGS: 81 16:26:25 -283.212080 12.9533 BFGS: 82 16:26:25 -285.965082 12.9247 BFGS: 83 16:26:25 -288.624067 12.8653 BFGS: 84 16:26:25 -291.151063 12.7826 BFGS: 85 16:26:25 -293.532738 12.6852 BFGS: 86 16:26:25 -295.793296 12.5802 BFGS: 87 16:26:25 -297.951695 12.4735 BFGS: 88 16:26:25 -300.058338 12.3694 BFGS: 89 16:26:25 -302.095086 12.2759 BFGS: 90 16:26:25 -304.159428 12.1697 BFGS: 91 16:26:25 -306.132419 12.0881 BFGS: 92 16:26:25 -308.159351 11.9914 BFGS: 93 16:26:25 -310.141060 11.9066 BFGS: 94 16:26:25 -312.126967 11.8267 BFGS: 95 16:26:25 -314.098772 11.7409 BFGS: 96 16:26:25 -316.053468 11.6554 BFGS: 97 16:26:25 -317.987393 11.7324 BFGS: 98 16:26:25 -319.898050 12.1903 BFGS: 99 16:26:25 -321.783036 12.6538 BFGS: 100 16:26:25 -323.647785 13.1224 BFGS: 101 16:26:26 -325.491336 13.5942 BFGS: 102 16:26:26 -327.317061 14.0659 BFGS: 103 16:26:26 -329.125575 14.5417 BFGS: 104 16:26:26 -330.923359 15.0136 BFGS: 105 16:26:26 -332.711583 15.4838 BFGS: 106 16:26:26 -334.492742 15.9506 BFGS: 107 16:26:26 -336.270406 16.4117 BFGS: 108 16:26:26 -338.044102 16.8641 BFGS: 109 16:26:26 -339.816501 17.3070 BFGS: 110 16:26:26 -341.590305 17.7403 BFGS: 111 16:26:26 -343.367524 18.1594 BFGS: 112 16:26:26 -345.145855 18.5580 BFGS: 113 16:26:26 -346.928095 18.9414 BFGS: 114 16:26:27 -348.708869 19.3034 BFGS: 115 16:26:27 -350.496211 19.6462 BFGS: 116 16:26:27 -352.278911 19.9622 BFGS: 117 16:26:27 -354.072337 20.2636 BFGS: 118 16:26:27 -355.856014 20.5329 BFGS: 119 16:26:27 -357.651256 20.7903 BFGS: 120 16:26:27 -359.434939 21.0124 BFGS: 121 16:26:27 -361.227896 21.2166 BFGS: 122 16:26:27 -363.012786 21.3901 BFGS: 123 16:26:27 -364.803986 21.5383 BFGS: 124 16:26:27 -366.589509 21.6550 BFGS: 125 16:26:27 -368.378172 21.7409 BFGS: 126 16:26:28 -370.163605 21.7968 BFGS: 127 16:26:28 -371.952938 21.8196 BFGS: 128 16:26:28 -373.743181 21.8068 BFGS: 129 16:26:28 -375.536673 21.7554 BFGS: 130 16:26:28 -377.329367 21.6711 BFGS: 131 16:26:28 -379.132341 21.5403 BFGS: 132 16:26:28 -380.939164 21.3809 BFGS: 133 16:26:28 -382.760564 21.1743 BFGS: 134 16:26:29 -384.589624 20.9415 BFGS: 135 16:26:29 -386.440311 20.6587 BFGS: 136 16:26:29 -388.303480 20.3687 BFGS: 137 16:26:29 -390.196208 20.0205 BFGS: 138 16:26:29 -392.103725 19.6681 BFGS: 139 16:26:29 -394.038941 19.2699 BFGS: 140 16:26:29 -395.990895 18.8554 BFGS: 141 16:26:29 -397.975353 18.3894 BFGS: 142 16:26:29 -399.982963 17.8942 BFGS: 143 16:26:30 -402.018700 17.3369 BFGS: 144 16:26:30 -404.042033 16.7652 BFGS: 145 16:26:30 -406.022486 16.1757 BFGS: 146 16:26:30 -407.923738 15.6376 BFGS: 147 16:26:30 -409.767082 15.0904 BFGS: 148 16:26:30 -411.550430 14.5666 BFGS: 149 16:26:30 -413.302331 14.1013 BFGS: 150 16:26:30 -415.015816 14.2565 BFGS: 151 16:26:31 -416.733267 14.5179 BFGS: 152 16:26:31 -418.424127 14.7725 BFGS: 153 16:26:31 -420.120794 14.8942 BFGS: 154 16:26:31 -421.823620 14.9946 BFGS: 155 16:26:31 -423.547887 14.9630 BFGS: 156 16:26:31 -425.277933 14.9026 BFGS: 157 16:26:31 -427.024783 14.7396 BFGS: 158 16:26:31 -428.768368 14.5163 BFGS: 159 16:26:32 -430.501322 14.2261 BFGS: 160 16:26:32 -432.207578 13.8512 BFGS: 161 16:26:32 -433.881016 13.7760 BFGS: 162 16:26:32 -435.522836 13.9747 BFGS: 163 16:26:32 -437.128870 14.1809 BFGS: 164 16:26:32 -438.706612 14.3154 BFGS: 165 16:26:32 -440.260128 14.4571 BFGS: 166 16:26:32 -441.800192 14.5355 BFGS: 167 16:26:33 -443.330446 14.6205 BFGS: 168 16:26:33 -444.860222 14.6532 BFGS: 169 16:26:33 -446.394126 14.6930 BFGS: 170 16:26:33 -447.938184 14.6984 BFGS: 171 16:26:33 -449.494474 14.7059 BFGS: 172 16:26:33 -451.067515 14.6901 BFGS: 173 16:26:33 -452.624191 14.6746 BFGS: 174 16:26:33 -454.143827 14.6431 BFGS: 175 16:26:34 -455.615940 15.3243 BFGS: 176 16:26:34 -457.006348 16.0619 BFGS: 177 16:26:34 -458.612514 17.0352 BFGS: 178 16:26:34 -460.123027 17.9212 BFGS: 179 16:26:34 -461.615146 18.8027 BFGS: 180 16:26:34 -463.095596 19.6762 BFGS: 181 16:26:34 -464.571954 20.5639 BFGS: 182 16:26:35 -466.043435 21.4559 BFGS: 183 16:26:35 -467.510977 22.3608 BFGS: 184 16:26:35 -468.977363 23.2709 BFGS: 185 16:26:35 -470.442981 24.2009 BFGS: 186 16:26:35 -471.910111 25.1283 BFGS: 187 16:26:35 -473.375560 26.0791 BFGS: 188 16:26:35 -474.844207 27.0250 BFGS: 189 16:26:36 -476.314334 27.9993 BFGS: 190 16:26:36 -477.786200 28.9559 BFGS: 191 16:26:36 -479.262435 29.9567 BFGS: 192 16:26:36 -480.746031 30.9281 BFGS: 193 16:26:36 -482.234711 31.9555 BFGS: 194 16:26:36 -483.730887 32.9245 BFGS: 195 16:26:36 -485.240796 33.9939 BFGS: 196 16:26:37 -486.753297 34.9524 BFGS: 197 16:26:37 -488.287136 36.0614 BFGS: 198 16:26:37 -489.819289 37.0233 BFGS: 199 16:26:37 -491.368481 38.1082 BFGS: 200 16:26:37 -492.907118 39.0832 BFGS: 201 16:26:37 -494.434054 40.0988 BFGS: 202 16:26:37 -495.949267 41.0480 BFGS: 203 16:26:38 -497.458938 41.9956 BFGS: 204 16:26:38 -498.961591 42.9033 BFGS: 205 16:26:38 -500.458994 43.7809 BFGS: 206 16:26:38 -501.954731 44.6320 BFGS: 207 16:26:38 -503.447384 45.4437 BFGS: 208 16:26:38 -504.941535 46.2149 BFGS: 209 16:26:39 -506.431428 46.9533 BFGS: 210 16:26:39 -507.928247 47.6125 BFGS: 211 16:26:39 -509.418067 48.2845 BFGS: 212 16:26:39 -510.920173 48.8141 BFGS: 213 16:26:39 -512.414197 49.3931 BFGS: 214 16:26:39 -513.921531 49.8110 BFGS: 215 16:26:40 -515.426292 50.2537 BFGS: 216 16:26:40 -516.916081 50.5554 BFGS: 217 16:26:40 -518.406317 50.8481 BFGS: 218 16:26:40 -519.881534 51.0246 BFGS: 219 16:26:40 -521.356393 51.1678 BFGS: 220 16:26:40 -522.824299 51.2191 BFGS: 221 16:26:40 -524.294270 51.2302 BFGS: 222 16:26:41 -525.766206 51.1629 BFGS: 223 16:26:41 -527.247283 51.0557 BFGS: 224 16:26:41 -528.733728 50.8879 BFGS: 225 16:26:41 -530.232091 50.6869 BFGS: 226 16:26:41 -531.733316 50.4624 BFGS: 227 16:26:42 -533.227694 50.2532 BFGS: 228 16:26:42 -534.683643 50.0036 BFGS: 229 16:26:42 -536.126190 49.7556 BFGS: 230 16:26:42 -537.480599 49.5424 BFGS: 231 16:26:42 -538.834638 49.1067 BFGS: 232 16:26:43 -540.109627 48.7929 BFGS: 233 16:26:43 -541.431837 48.0513 BFGS: 234 16:26:43 -542.812174 47.2546 BFGS: 235 16:26:43 -544.281608 46.1556 BFGS: 236 16:26:44 -545.809098 44.9065 BFGS: 237 16:26:44 -547.388777 43.5690 BFGS: 238 16:26:44 -549.011027 42.0377 BFGS: 239 16:26:44 -550.656932 40.5378 BFGS: 240 16:26:45 -552.334453 38.8482 BFGS: 241 16:26:45 -554.020947 37.2388 BFGS: 242 16:26:45 -555.734114 35.4575 BFGS: 243 16:26:45 -557.446586 33.8032 BFGS: 244 16:26:45 -559.194689 33.3519 BFGS: 245 16:26:45 -560.930724 33.4500 BFGS: 246 16:26:46 -562.719558 33.4959 BFGS: 247 16:26:46 -564.471004 33.4265 BFGS: 248 16:26:46 -566.309267 33.3110 BFGS: 249 16:26:46 -568.076765 33.0439 BFGS: 250 16:26:46 -569.962646 32.7394 BFGS: 251 16:26:46 -571.792981 32.2695 BFGS: 252 16:26:47 -573.738875 31.7437 BFGS: 253 16:26:47 -575.703611 31.0725 BFGS: 254 16:26:47 -577.784915 30.3297 BFGS: 255 16:26:47 -579.962952 29.4540 BFGS: 256 16:26:47 -582.279101 28.4935 BFGS: 257 16:26:47 -584.770455 28.1651 BFGS: 258 16:26:47 -587.428684 28.1399 BFGS: 259 16:26:48 -590.336122 28.7566 BFGS: 260 16:26:48 -593.427288 29.3913 BFGS: 261 16:26:48 -596.782535 30.0561 BFGS: 262 16:26:48 -600.288531 30.7541 BFGS: 263 16:26:48 -603.876216 31.4704 BFGS: 264 16:26:49 -607.486043 32.1883 BFGS: 265 16:26:49 -611.074356 32.9009 BFGS: 266 16:26:49 -614.709049 33.5970 BFGS: 267 16:26:49 -618.315734 34.2798 BFGS: 268 16:26:49 -622.010912 34.9399 BFGS: 269 16:26:49 -625.626325 35.5856 BFGS: 270 16:26:49 -629.397559 36.1855 BFGS: 271 16:26:49 -632.980538 36.7184 BFGS: 272 16:26:50 -636.665329 37.1404 BFGS: 273 16:26:50 -640.191788 37.4109 BFGS: 274 16:26:50 -643.483424 37.4253 BFGS: 275 16:26:50 -646.674944 37.0506 BFGS: 276 16:26:50 -649.769209 36.1278 BFGS: 277 16:26:50 -653.124537 34.2456 BFGS: 278 16:26:50 -655.767965 32.1049 BFGS: 279 16:26:51 -658.137744 29.8428 BFGS: 280 16:26:51 -660.327813 27.6291 BFGS: 281 16:26:51 -662.443111 25.4592 BFGS: 282 16:26:51 -664.443825 23.3818 BFGS: 283 16:26:52 -666.405981 21.3752 BFGS: 284 16:26:52 -668.296300 20.2010 BFGS: 285 16:26:52 -670.166238 19.7925 BFGS: 286 16:26:52 -671.997929 19.4744 BFGS: 287 16:26:52 -673.820367 19.0999 BFGS: 288 16:26:53 -675.622215 18.7876 BFGS: 289 16:26:53 -677.418224 18.4511 BFGS: 290 16:26:53 -679.203252 18.1512 BFGS: 291 16:26:53 -680.977765 17.8518 BFGS: 292 16:26:54 -682.736754 17.5756 BFGS: 293 16:26:54 -684.477488 17.3067 BFGS: 294 16:26:54 -686.194048 17.0587 BFGS: 295 16:26:54 -687.884741 16.8236 BFGS: 296 16:26:54 -689.546935 16.6042 BFGS: 297 16:26:55 -691.179696 16.3993 BFGS: 298 16:26:55 -692.785426 16.2067 BFGS: 299 16:26:55 -694.363938 16.0251 BFGS: 300 16:26:55 -695.918263 15.8555 BFGS: 301 16:26:55 -697.451595 15.6910 BFGS: 302 16:26:55 -698.968721 15.5293 BFGS: 303 16:26:56 -700.471875 15.3669 BFGS: 304 16:26:56 -701.963230 15.2801 BFGS: 305 16:26:56 -703.445848 15.3707 BFGS: 306 16:26:56 -704.920567 15.4302 BFGS: 307 16:26:56 -706.389061 15.4524 BFGS: 308 16:26:57 -707.853345 15.4465 BFGS: 309 16:26:57 -709.313500 15.4030 BFGS: 310 16:26:57 -710.768643 15.3165 BFGS: 311 16:26:57 -712.219586 15.2004 BFGS: 312 16:26:57 -713.664381 15.0285 BFGS: 313 16:26:58 -715.103031 14.8131 BFGS: 314 16:26:58 -716.534841 14.5527 BFGS: 315 16:26:58 -717.958972 14.2371 BFGS: 316 16:26:58 -719.375941 13.8814 BFGS: 317 16:26:58 -720.787995 13.4664 BFGS: 318 16:26:59 -722.196058 13.2450 BFGS: 319 16:26:59 -723.602982 13.1994 BFGS: 320 16:26:59 -725.012290 13.1737 BFGS: 321 16:26:59 -726.427512 13.1658 BFGS: 322 16:26:59 -727.853279 13.1763 BFGS: 323 16:27:00 -729.294409 13.2014 BFGS: 324 16:27:00 -730.720667 13.2370 BFGS: 325 16:27:00 -732.105241 13.2823 BFGS: 326 16:27:00 -733.461143 13.3303 BFGS: 327 16:27:00 -734.796339 13.3802 BFGS: 328 16:27:01 -736.122755 13.4282 BFGS: 329 16:27:01 -737.447782 13.4738 BFGS: 330 16:27:01 -738.780625 13.5131 BFGS: 331 16:27:01 -740.127889 13.5458 BFGS: 332 16:27:01 -741.499475 13.5666 BFGS: 333 16:27:01 -742.903026 13.5693 BFGS: 334 16:27:02 -744.346996 13.5483 BFGS: 335 16:27:02 -745.838084 13.4952 BFGS: 336 16:27:02 -747.377807 13.4061 BFGS: 337 16:27:02 -748.955292 13.2722 BFGS: 338 16:27:02 -750.583723 13.2695 BFGS: 339 16:27:02 -752.258016 13.4021 BFGS: 340 16:27:03 -753.971067 13.5028 BFGS: 341 16:27:03 -755.719850 13.5648 BFGS: 342 16:27:03 -757.499744 13.5810 BFGS: 343 16:27:03 -759.304821 13.5485 BFGS: 344 16:27:04 -761.137360 13.4649 BFGS: 345 16:27:04 -762.990668 13.3218 BFGS: 346 16:27:04 -764.867126 13.1271 BFGS: 347 16:27:04 -766.758388 13.7149 BFGS: 348 16:27:04 -768.662534 14.7387 BFGS: 349 16:27:05 -770.567510 15.6849 BFGS: 350 16:27:05 -772.465412 16.4529 BFGS: 351 16:27:05 -774.359445 16.9694 BFGS: 352 16:27:05 -776.250006 17.1957 BFGS: 353 16:27:06 -778.152392 17.1120 BFGS: 354 16:27:06 -779.987156 16.7561 BFGS: 355 16:27:06 -781.561106 16.2456 BFGS: 356 16:27:06 -782.957075 15.6626 BFGS: 357 16:27:06 -784.221492 15.0519 BFGS: 358 16:27:06 -785.379541 14.4489 BFGS: 359 16:27:06 -786.449605 13.8696 BFGS: 360 16:27:06 -787.444491 13.3244 BFGS: 361 16:27:06 -788.374474 12.8170 BFGS: 362 16:27:06 -789.247665 12.3465 BFGS: 363 16:27:06 -790.068926 11.9111 BFGS: 364 16:27:06 -790.843178 11.5195 BFGS: 365 16:27:06 -791.574756 11.1536 BFGS: 366 16:27:06 -792.266234 10.8225 BFGS: 367 16:27:07 -792.921124 10.5199 BFGS: 368 16:27:07 -793.540915 10.3039 BFGS: 369 16:27:07 -794.128093 10.3020 BFGS: 370 16:27:07 -794.683997 10.3230 BFGS: 371 16:27:07 -795.210456 10.3583 BFGS: 372 16:27:07 -795.708129 10.4214 BFGS: 373 16:27:07 -796.178976 10.5056 BFGS: 374 16:27:08 -796.623770 10.6234 BFGS: 375 16:27:08 -797.044221 10.7665 BFGS: 376 16:27:08 -797.441114 10.9476 BFGS: 377 16:27:08 -797.816254 11.1545 BFGS: 378 16:27:08 -798.171874 11.4013 BFGS: 379 16:27:08 -798.510313 11.6733 BFGS: 380 16:27:08 -798.834469 11.9733 BFGS: 381 16:27:08 -799.147737 12.2916 BFGS: 382 16:27:08 -799.454131 12.6283 BFGS: 383 16:27:08 -799.757766 12.9745 BFGS: 384 16:27:09 -800.063250 13.3233 BFGS: 385 16:27:09 -800.374842 13.6758 BFGS: 386 16:27:09 -800.695745 14.0140 BFGS: 387 16:27:09 -801.029442 14.3461 BFGS: 388 16:27:09 -801.378348 14.6576 BFGS: 389 16:27:09 -801.743595 14.9481 BFGS: 390 16:27:09 -802.126737 15.2114 BFGS: 391 16:27:09 -802.528418 15.4511 BFGS: 392 16:27:09 -802.948997 15.6564 BFGS: 393 16:27:10 -803.388072 15.8396 BFGS: 394 16:27:10 -803.845324 15.9791 BFGS: 395 16:27:10 -804.319690 16.0989 BFGS: 396 16:27:10 -804.812182 16.1694 BFGS: 397 16:27:10 -805.320161 16.2259 BFGS: 398 16:27:11 -805.844519 16.2245 BFGS: 399 16:27:11 -806.381763 16.2226 BFGS: 400 16:27:11 -806.932012 16.1456 BFGS: 401 16:27:11 -807.437135 16.0988 BFGS: 402 16:27:11 -807.895621 15.9744 BFGS: 403 16:27:12 -808.327413 15.9115 BFGS: 404 16:27:12 -808.726509 15.7652 BFGS: 405 16:27:12 -809.110945 15.6877 BFGS: 406 16:27:12 -809.473289 15.5416 BFGS: 407 16:27:12 -809.827238 15.4479 BFGS: 408 16:27:12 -810.167684 15.3162 BFGS: 409 16:27:12 -810.502114 15.2124 BFGS: 410 16:27:13 -810.827917 15.0924 BFGS: 411 16:27:13 -811.148303 14.9845 BFGS: 412 16:27:13 -811.461338 14.8683 BFGS: 413 16:27:13 -811.768462 14.7563 BFGS: 414 16:27:13 -812.068460 14.6368 BFGS: 415 16:27:14 -812.361665 14.5188 BFGS: 416 16:27:14 -812.647640 14.3925 BFGS: 417 16:27:14 -812.926559 14.2621 BFGS: 418 16:27:14 -813.198395 14.1254 BFGS: 419 16:27:14 -813.463927 13.9777 BFGS: 420 16:27:15 -813.722906 13.8248 BFGS: 421 16:27:15 -813.976455 13.6592 BFGS: 422 16:27:15 -814.224778 13.4838 BFGS: 423 16:27:15 -814.468555 13.2969 BFGS: 424 16:27:15 -814.707709 13.0990 BFGS: 425 16:27:16 -814.942877 12.8895 BFGS: 426 16:27:16 -815.174334 12.6660 BFGS: 427 16:27:16 -815.402200 12.4317 BFGS: 428 16:27:16 -815.626887 12.1827 BFGS: 429 16:27:16 -815.848853 11.9204 BFGS: 430 16:27:17 -816.067906 11.6462 BFGS: 431 16:27:17 -816.284851 11.3589 BFGS: 432 16:27:17 -816.499996 11.0623 BFGS: 433 16:27:17 -816.713767 10.7595 BFGS: 434 16:27:17 -816.928114 10.4543 BFGS: 435 16:27:18 -817.145286 10.1565 BFGS: 436 16:27:18 -817.368862 9.8723 BFGS: 437 16:27:18 -817.601665 9.6186 BFGS: 438 16:27:19 -817.847399 9.4070 BFGS: 439 16:27:19 -818.106168 9.2583 BFGS: 440 16:27:19 -818.376718 9.1845 BFGS: 441 16:27:19 -818.654397 9.1897 BFGS: 442 16:27:19 -818.934432 9.2774 BFGS: 443 16:27:20 -819.210845 9.4516 BFGS: 444 16:27:20 -819.479152 9.7086 BFGS: 445 16:27:20 -819.740061 10.0650 BFGS: 446 16:27:20 -820.004965 10.5091 BFGS: 447 16:27:20 -820.301912 11.0455 BFGS: 448 16:27:20 -820.632225 11.2963 BFGS: 449 16:27:21 -820.985515 11.2612 BFGS: 450 16:27:21 -821.304612 10.7474 BFGS: 451 16:27:21 -821.567630 10.2460 BFGS: 452 16:27:21 -821.776425 9.6165 BFGS: 453 16:27:21 -821.947053 9.1570 BFGS: 454 16:27:21 -822.097851 8.7011 BFGS: 455 16:27:21 -822.236599 8.3016 BFGS: 456 16:27:21 -822.364681 7.9137 BFGS: 457 16:27:22 -822.483720 7.5470 BFGS: 458 16:27:22 -822.593466 7.1913 BFGS: 459 16:27:22 -822.694801 6.8424 BFGS: 460 16:27:22 -822.788236 6.4983 BFGS: 461 16:27:22 -822.875511 6.1553 BFGS: 462 16:27:22 -822.959482 5.8126 BFGS: 463 16:27:22 -823.046417 5.4615 BFGS: 464 16:27:22 -823.149067 5.0921 BFGS: 465 16:27:23 -823.288443 4.7154 BFGS: 466 16:27:23 -823.480480 4.5790 BFGS: 467 16:27:23 -823.754347 4.6475 BFGS: 468 16:27:23 -823.920081 4.5629 BFGS: 469 16:27:23 -824.080088 4.4587 BFGS: 470 16:27:23 -824.248145 4.4967 BFGS: 471 16:27:23 -824.428177 4.4804 BFGS: 472 16:27:23 -824.628399 4.3999 BFGS: 473 16:27:24 -824.793385 4.2658 BFGS: 474 16:27:24 -824.939535 4.1114 BFGS: 475 16:27:24 -825.075843 4.1610 BFGS: 476 16:27:24 -825.203325 4.1385 BFGS: 477 16:27:24 -825.316978 4.0710 BFGS: 478 16:27:24 -825.382613 3.9070 BFGS: 479 16:27:25 -825.441419 3.8236 BFGS: 480 16:27:25 -825.505270 4.2348 BFGS: 481 16:27:25 -825.559600 4.6305 BFGS: 482 16:27:25 -825.623460 5.0711 BFGS: 483 16:27:25 -825.686850 5.2680 BFGS: 484 16:27:25 -825.750316 5.2937 BFGS: 485 16:27:26 -825.803365 5.2070 BFGS: 486 16:27:26 -825.853417 5.0739 BFGS: 487 16:27:26 -825.904240 4.9210 BFGS: 488 16:27:26 -825.960792 4.7479 BFGS: 489 16:27:27 -826.025710 4.5664 BFGS: 490 16:27:27 -826.100866 4.3779 BFGS: 491 16:27:27 -826.191489 4.1803 BFGS: 492 16:27:27 -826.292704 3.9922 BFGS: 493 16:27:27 -826.397025 3.8286 BFGS: 494 16:27:27 -826.493629 3.6920 BFGS: 495 16:27:28 -826.577490 3.5881 BFGS: 496 16:27:28 -826.649068 3.4978 BFGS: 497 16:27:28 -826.713723 3.4122 BFGS: 498 16:27:28 -826.774998 3.3289 BFGS: 499 16:27:28 -826.833807 3.2510 BFGS: 500 16:27:29 -826.892236 3.1782 BFGS: 501 16:27:29 -826.954582 3.1656 BFGS: 502 16:27:29 -827.051896 2.8207 BFGS: 503 16:27:29 -827.148671 2.5679 BFGS: 504 16:27:29 -827.252217 2.3991 BFGS: 505 16:27:30 -827.363472 2.2459 BFGS: 506 16:27:30 -827.482621 2.1059 BFGS: 507 16:27:30 -827.608133 1.9683 BFGS: 508 16:27:30 -827.739400 1.8361 BFGS: 509 16:27:30 -827.874328 1.7492 BFGS: 510 16:27:31 -828.011537 1.7114 BFGS: 511 16:27:31 -828.148817 1.6580 BFGS: 512 16:27:31 -828.284947 1.6134 BFGS: 513 16:27:31 -828.417990 1.5495 BFGS: 514 16:27:31 -828.548795 1.5146 BFGS: 515 16:27:32 -828.673304 1.4302 BFGS: 516 16:27:32 -828.795518 1.5268 BFGS: 517 16:27:32 -828.909712 1.5948 BFGS: 518 16:27:32 -829.019927 1.7179 BFGS: 519 16:27:32 -829.122335 1.7692 BFGS: 520 16:27:32 -829.219637 1.8613 BFGS: 521 16:27:33 -829.310002 1.8901 BFGS: 522 16:27:33 -829.395213 1.9514 BFGS: 523 16:27:33 -829.474628 1.9481 BFGS: 524 16:27:33 -829.549553 1.9849 BFGS: 525 16:27:34 -829.619757 1.9516 BFGS: 526 16:27:34 -829.686223 1.9583 BFGS: 527 16:27:34 -829.748858 1.9012 BFGS: 528 16:27:34 -829.808511 1.8708 BFGS: 529 16:27:34 -829.864884 1.8067 BFGS: 530 16:27:34 -829.918353 1.7398 BFGS: 531 16:27:35 -829.968938 1.6528 BFGS: 532 16:27:35 -830.016722 1.5561 BFGS: 533 16:27:35 -830.061581 1.4536 BFGS: 534 16:27:35 -830.103405 1.3346 BFGS: 535 16:27:35 -830.142120 1.2171 BFGS: 536 16:27:36 -830.177270 1.0761 BFGS: 537 16:27:36 -830.208623 1.0649 BFGS: 538 16:27:36 -830.235873 1.0508 BFGS: 539 16:27:36 -830.258935 1.0443 BFGS: 540 16:27:37 -830.277876 1.0205 BFGS: 541 16:27:37 -830.293284 1.0154 BFGS: 542 16:27:37 -830.306649 0.9785 BFGS: 543 16:27:37 -830.320014 0.9902 BFGS: 544 16:27:37 -830.336384 1.0149 BFGS: 545 16:27:38 -830.361831 1.1597 BFGS: 546 16:27:38 -830.396310 1.1486 BFGS: 547 16:27:38 -830.429153 1.0121 BFGS: 548 16:27:38 -830.448237 1.0049 BFGS: 549 16:27:39 -830.465033 1.0782 BFGS: 550 16:27:39 -830.483727 1.0426 BFGS: 551 16:27:39 -830.516116 1.0264 BFGS: 552 16:27:39 -830.546461 1.0284 BFGS: 553 16:27:39 -830.573726 1.1201 BFGS: 554 16:27:39 -830.601724 1.2139 BFGS: 555 16:27:39 -830.630093 1.3618 BFGS: 556 16:27:39 -830.656314 1.4524 BFGS: 557 16:27:39 -830.676553 1.4983 BFGS: 558 16:27:39 -830.690663 1.5132 BFGS: 559 16:27:39 -830.700025 1.4949 BFGS: 560 16:27:39 -830.705751 1.4935 BFGS: 561 16:27:40 -830.708732 1.4612 BFGS: 562 16:27:40 -830.710768 1.4453 BFGS: 563 16:27:40 -830.712745 1.4152 BFGS: 564 16:27:40 -830.714560 1.3878 BFGS: 565 16:27:40 -830.716819 1.3574 BFGS: 566 16:27:41 -830.720555 1.3237 BFGS: 567 16:27:41 -830.727632 1.2910 BFGS: 568 16:27:41 -830.740570 1.2801 BFGS: 569 16:27:41 -830.762326 1.2846 BFGS: 570 16:27:41 -830.792510 1.2596 BFGS: 571 16:27:42 -830.824104 1.0937 BFGS: 572 16:27:42 -830.858074 0.7475 BFGS: 573 16:27:42 -830.878511 0.5964 BFGS: 574 16:27:42 -830.887451 0.2872 BFGS: 575 16:27:42 -830.889858 0.1618 BFGS: 576 16:27:42 -830.890799 0.1898 BFGS: 577 16:27:43 -830.891441 0.1811 BFGS: 578 16:27:43 -830.892171 0.1846 BFGS: 579 16:27:43 -830.892900 0.1866 BFGS: 580 16:27:43 -830.893914 0.1691 BFGS: 581 16:27:43 -830.895077 0.1638 BFGS: 582 16:27:44 -830.896249 0.1338 BFGS: 583 16:27:44 -830.896958 0.0846 BFGS: 584 16:27:44 -830.897212 0.0405 BFGS: 585 16:27:44 -830.897273 0.0176 BFGS: 586 16:27:44 -830.897287 0.0059 BFGS: 587 16:27:45 -830.897291 0.0021 BFGS: 588 16:27:45 -830.897291 0.0006 BFGS: 589 16:27:45 -830.897291 0.0001 BFGS: 590 16:27:45 -830.897291 0.0001 BFGS: 591 16:27:45 -830.897291 0.0000 BFGS: 592 16:27:46 -830.897291 0.0000 BFGS: 593 16:27:46 -830.897291 0.0000 BFGS: 594 16:27:46 -830.897291 0.0000 BFGS: 595 16:27:46 -830.897291 0.0000 BFGS: 596 16:27:46 -830.897291 0.0000 BFGS: 597 16:27:47 -830.897291 0.0000 BFGS: 598 16:27:47 -830.897291 0.0000 BFGS: 599 16:27:47 -830.897291 0.0000 BFGS: 600 16:27:47 -830.897291 0.0000 BFGS: 601 16:27:47 -830.897291 0.0000 Minimization converged after 601 steps. Maximum force component: 7.799705486051482e-09 eV/Angstrom Maximum stress component: 2.0356471025935303e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.33596605 0.04241758 0.9726522 ] [0.66403395 0.54241758 0.5273478 ] [0.66403395 0.95758242 0.0273478 ] [0.33596605 0.45758242 0.4726522 ] [0.57035869 0.20625465 0.78068736] [0.42964131 0.70625465 0.71931264] [0.42964131 0.79374535 0.21931264] [0.57035869 0.29374535 0.28068736] [0.78795277 0.51405449 0.82365611] [0.21204723 0.01405449 0.67634389] [0.21204723 0.48594551 0.17634389] [0.78795277 0.98594551 0.32365611] [0.02491947 0.79112697 0.86003004] [0.97508053 0.29112697 0.63996996] [0.97508053 0.20887303 0.13996996] [0.02491947 0.70887303 0.36003004] [0.19820365 0.42417816 0.94903992] [0.80179635 0.92417816 0.55096008] [0.80179635 0.57582184 0.05096008] [0.19820365 0.07582184 0.44903992] [0.17191686 0.11269346 0.07280822] [0.82808314 0.61269346 0.42719178] [0.82808314 0.88730654 0.92719178] [0.17191686 0.38730654 0.57280822] [0.81971553 0.16886637 0.73976211] [0.18028447 0.66886637 0.76023789] [0.18028447 0.83113363 0.26023789] [0.81971553 0.33113363 0.23976211] [0.55568042 0.839226 0.59761061] [0.44431958 0.339226 0.90238939] [0.44431958 0.160774 0.40238939] [0.55568042 0.660774 0.09761061]] cellpar = Cell([[7.887691143801117, -5.417323858306559e-18, 1.8338210525517165], [-3.674069830379761e-17, 5.715298462500898, 9.760525395337737e-17], [-9.609406395574567, 6.705993206335402e-17, 4.51002446176289]]) forces = [[-7.79970549e-09 1.42043716e-09 -3.74351115e-09] [ 7.79970549e-09 1.42043716e-09 3.74351115e-09] [ 7.79970549e-09 -1.42043716e-09 3.74351115e-09] [-7.79970549e-09 -1.42043716e-09 -3.74351115e-09] [-5.81523720e-09 1.56938778e-09 1.70063565e-09] [ 5.81523720e-09 1.56938778e-09 -1.70063565e-09] [ 5.81523720e-09 -1.56938778e-09 -1.70063565e-09] [-5.81523720e-09 -1.56938778e-09 1.70063565e-09] [-1.36021725e-10 2.43060157e-09 5.72796034e-09] [ 1.36021725e-10 2.43060157e-09 -5.72796034e-09] [ 1.36021725e-10 -2.43060157e-09 -5.72796034e-09] [-1.36021725e-10 -2.43060157e-09 5.72796034e-09] [-3.56835338e-09 7.03220359e-09 -1.03525119e-09] [ 3.56835338e-09 7.03220359e-09 1.03525119e-09] [ 3.56835338e-09 -7.03220359e-09 1.03525119e-09] [-3.56835338e-09 -7.03220359e-09 -1.03525119e-09] [ 3.25558709e-09 -7.00181742e-09 2.12696303e-10] [-3.25558709e-09 -7.00181742e-09 -2.12696303e-10] [-3.25558709e-09 7.00181742e-09 -2.12696303e-10] [ 3.25558709e-09 7.00181742e-09 2.12696303e-10] [-5.13088359e-09 2.47209280e-09 1.86262811e-09] [ 5.13088359e-09 2.47209280e-09 -1.86262811e-09] [ 5.13088359e-09 -2.47209280e-09 -1.86262811e-09] [-5.13088359e-09 -2.47209280e-09 1.86262811e-09] [ 4.58675437e-09 3.33306679e-09 5.17885051e-09] [-4.58675437e-09 3.33306679e-09 -5.17885051e-09] [-4.58675437e-09 -3.33306679e-09 -5.17885051e-09] [ 4.58675437e-09 -3.33306679e-09 5.17885051e-09] [-7.61344778e-09 1.12867565e-10 -3.26367482e-09] [ 7.61344778e-09 1.12867565e-10 3.26367482e-09] [ 7.61344778e-09 -1.12867565e-10 3.26367482e-09] [-7.61344778e-09 -1.12867565e-10 -3.26367482e-09]] stress = [ 2.03564710e-10 -1.48558349e-10 9.27744273e-11 6.36164727e-28 5.80520072e-11 1.55328064e-27] energy per atom = -25.965540343055547 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.63847071 0.54844893 0.29622148] [0.55159558 0.37973276 0.37539842] [0.69637319 0.35691099 0.51255835] [0.79184407 0.03309186 0.69442095] [0.09109822 0.30385836 0.4710787 ] [0.11399494 0.30007562 0.315956 ] [0.03337717 0.49385843 0.25594572] [0.87344982 0.29614913 0.99290294]] spacegroup = 14 cell = [[9.3092, 0, 0], [0, 10.7819, 0], [-1.5388357485171, 0, 14.953026735049]] ========================================= Step Time Energy fmax BFGS: 0 16:27:49 -148.117550 3.0796 BFGS: 1 16:27:50 -149.845743 2.8730 BFGS: 2 16:27:50 -150.665857 3.3099 BFGS: 3 16:27:50 -151.413558 3.5645 BFGS: 4 16:27:50 -152.166644 3.7818 BFGS: 5 16:27:50 -152.924262 3.9889 BFGS: 6 16:27:50 -153.683776 4.2001 BFGS: 7 16:27:50 -154.442810 4.4122 BFGS: 8 16:27:50 -155.199326 4.6306 BFGS: 9 16:27:50 -155.950476 4.8520 BFGS: 10 16:27:50 -156.693360 5.0775 BFGS: 11 16:27:50 -157.423070 5.3041 BFGS: 12 16:27:50 -158.148850 5.5302 BFGS: 13 16:27:50 -158.872065 5.7541 BFGS: 14 16:27:50 -159.594315 5.9741 BFGS: 15 16:27:50 -160.319496 6.1929 BFGS: 16 16:27:50 -161.051511 6.4067 BFGS: 17 16:27:50 -161.797193 6.6140 BFGS: 18 16:27:50 -162.563423 6.8101 BFGS: 19 16:27:50 -163.361573 7.0020 BFGS: 20 16:27:50 -164.206079 7.1855 BFGS: 21 16:27:50 -165.116267 7.3545 BFGS: 22 16:27:50 -166.118740 7.5128 BFGS: 23 16:27:50 -167.250023 7.6561 BFGS: 24 16:27:50 -168.556656 7.7780 BFGS: 25 16:27:50 -170.094199 7.8760 BFGS: 26 16:27:50 -171.916370 7.9411 BFGS: 27 16:27:50 -174.053673 7.9557 BFGS: 28 16:27:50 -176.482712 7.8933 BFGS: 29 16:27:50 -179.110306 7.7367 BFGS: 30 16:27:50 -181.565142 7.3504 BFGS: 31 16:27:50 -183.187944 6.7579 BFGS: 32 16:27:50 -184.603931 6.6855 BFGS: 33 16:27:50 -185.946715 6.8044 BFGS: 34 16:27:50 -187.277857 7.5248 BFGS: 35 16:27:50 -188.612156 8.2569 BFGS: 36 16:27:50 -189.965628 8.9334 BFGS: 37 16:27:50 -191.353102 9.5532 BFGS: 38 16:27:50 -192.791629 10.1091 BFGS: 39 16:27:50 -194.299454 10.5998 BFGS: 40 16:27:50 -195.899758 11.0179 BFGS: 41 16:27:50 -197.620197 11.3625 BFGS: 42 16:27:50 -199.493309 11.6295 BFGS: 43 16:27:50 -201.556774 11.8269 BFGS: 44 16:27:50 -203.854176 11.9608 BFGS: 45 16:27:50 -206.433774 12.0498 BFGS: 46 16:27:50 -209.339037 12.1130 BFGS: 47 16:27:51 -212.614478 12.1662 BFGS: 48 16:27:51 -216.207343 12.2265 BFGS: 49 16:27:51 -220.033467 12.2954 BFGS: 50 16:27:51 -224.036454 12.3637 BFGS: 51 16:27:51 -228.111154 12.4069 BFGS: 52 16:27:51 -232.136779 12.4101 BFGS: 53 16:27:51 -236.059641 12.3924 BFGS: 54 16:27:51 -239.998962 12.3678 BFGS: 55 16:27:51 -244.007359 12.2866 BFGS: 56 16:27:51 -248.059544 12.1034 BFGS: 57 16:27:51 -252.217404 11.7030 BFGS: 58 16:27:51 -256.074899 11.1199 BFGS: 59 16:27:51 -259.608366 9.9001 BFGS: 60 16:27:51 -262.570817 8.9201 BFGS: 61 16:27:51 -265.195089 8.4821 BFGS: 62 16:27:51 -267.576012 8.0666 BFGS: 63 16:27:51 -269.864543 7.7179 BFGS: 64 16:27:51 -272.022624 7.3521 BFGS: 65 16:27:51 -274.150940 7.0557 BFGS: 66 16:27:51 -276.095350 6.9121 BFGS: 67 16:27:51 -278.043222 6.7252 BFGS: 68 16:27:51 -279.800154 6.6785 BFGS: 69 16:27:51 -281.537987 7.0325 BFGS: 70 16:27:51 -283.179318 7.3788 BFGS: 71 16:27:51 -284.820029 7.6464 BFGS: 72 16:27:51 -286.408556 7.8968 BFGS: 73 16:27:51 -288.010811 8.1140 BFGS: 74 16:27:51 -289.581049 8.3482 BFGS: 75 16:27:51 -291.162915 8.5545 BFGS: 76 16:27:51 -292.751356 8.8198 BFGS: 77 16:27:51 -294.320698 9.0277 BFGS: 78 16:27:51 -295.817203 9.3128 BFGS: 79 16:27:51 -297.249725 9.4376 BFGS: 80 16:27:51 -298.621346 9.6927 BFGS: 81 16:27:51 -299.922401 9.6309 BFGS: 82 16:27:51 -301.201766 9.7535 BFGS: 83 16:27:51 -302.463299 9.5582 BFGS: 84 16:27:51 -303.743265 9.5441 BFGS: 85 16:27:51 -305.018046 9.2808 BFGS: 86 16:27:51 -306.296914 9.2140 BFGS: 87 16:27:51 -307.543748 8.9169 BFGS: 88 16:27:51 -308.774160 8.7804 BFGS: 89 16:27:51 -309.963732 8.5331 BFGS: 90 16:27:51 -311.126570 8.3295 BFGS: 91 16:27:51 -312.261286 8.1206 BFGS: 92 16:27:52 -313.378194 7.9212 BFGS: 93 16:27:52 -314.481327 7.7370 BFGS: 94 16:27:52 -315.575212 7.5576 BFGS: 95 16:27:52 -316.660247 7.3889 BFGS: 96 16:27:52 -317.735639 7.2266 BFGS: 97 16:27:52 -318.799605 7.0618 BFGS: 98 16:27:52 -319.849115 6.8973 BFGS: 99 16:27:52 -320.880888 6.7320 BFGS: 100 16:27:52 -321.890418 6.5593 BFGS: 101 16:27:52 -322.871901 6.3810 BFGS: 102 16:27:52 -323.821519 6.4752 BFGS: 103 16:27:52 -324.735451 6.5763 BFGS: 104 16:27:52 -325.613990 6.6822 BFGS: 105 16:27:52 -326.460162 6.7943 BFGS: 106 16:27:52 -327.280641 6.9126 BFGS: 107 16:27:52 -328.083864 7.0363 BFGS: 108 16:27:52 -328.878813 7.1637 BFGS: 109 16:27:52 -329.674865 7.2951 BFGS: 110 16:27:52 -330.476866 7.4293 BFGS: 111 16:27:52 -331.288245 7.5686 BFGS: 112 16:27:52 -332.105655 7.7173 BFGS: 113 16:27:52 -333.011346 7.9239 BFGS: 114 16:27:52 -334.018806 8.1515 BFGS: 115 16:27:52 -335.208010 8.3578 BFGS: 116 16:27:52 -336.603711 8.5355 BFGS: 117 16:27:52 -338.255278 8.6978 BFGS: 118 16:27:53 -340.160211 8.9522 BFGS: 119 16:27:53 -342.307710 9.1915 BFGS: 120 16:27:53 -344.618215 9.4027 BFGS: 121 16:27:53 -346.950991 9.5455 BFGS: 122 16:27:53 -349.130682 9.5986 BFGS: 123 16:27:53 -351.035711 9.5921 BFGS: 124 16:27:53 -352.643271 9.5562 BFGS: 125 16:27:53 -354.039178 9.5202 BFGS: 126 16:27:53 -355.311340 9.4947 BFGS: 127 16:27:53 -356.506312 9.4616 BFGS: 128 16:27:53 -357.639143 9.4231 BFGS: 129 16:27:53 -358.714561 9.3678 BFGS: 130 16:27:53 -359.733922 9.2977 BFGS: 131 16:27:53 -360.702393 9.2179 BFGS: 132 16:27:53 -361.624863 9.1313 BFGS: 133 16:27:53 -362.505812 9.0403 BFGS: 134 16:27:53 -363.350471 8.9448 BFGS: 135 16:27:53 -364.163281 8.8461 BFGS: 136 16:27:53 -364.948395 8.7463 BFGS: 137 16:27:53 -365.707792 8.6440 BFGS: 138 16:27:54 -366.444722 8.5387 BFGS: 139 16:27:54 -367.161921 8.4320 BFGS: 140 16:27:54 -367.861796 8.3230 BFGS: 141 16:27:54 -368.545791 8.2095 BFGS: 142 16:27:54 -369.214525 8.0927 BFGS: 143 16:27:54 -369.869927 7.9723 BFGS: 144 16:27:54 -370.512576 7.8478 BFGS: 145 16:27:54 -371.142825 7.7187 BFGS: 146 16:27:54 -371.760292 7.5888 BFGS: 147 16:27:54 -372.363969 7.4527 BFGS: 148 16:27:54 -372.953081 7.3126 BFGS: 149 16:27:54 -373.525371 7.1704 BFGS: 150 16:27:54 -374.080112 7.1231 BFGS: 151 16:27:54 -374.616447 7.0822 BFGS: 152 16:27:54 -375.133736 7.0422 BFGS: 153 16:27:54 -375.632384 7.0003 BFGS: 154 16:27:55 -376.113269 6.9632 BFGS: 155 16:27:55 -376.577946 6.9267 BFGS: 156 16:27:55 -377.028458 6.8935 BFGS: 157 16:27:55 -377.467279 6.8645 BFGS: 158 16:27:55 -377.896313 6.8410 BFGS: 159 16:27:55 -378.317710 6.8215 BFGS: 160 16:27:55 -378.733246 6.8056 BFGS: 161 16:27:55 -379.144776 6.7978 BFGS: 162 16:27:55 -379.553385 6.7907 BFGS: 163 16:27:55 -379.960224 6.7864 BFGS: 164 16:27:55 -380.366289 6.7855 BFGS: 165 16:27:55 -380.772413 6.7866 BFGS: 166 16:27:55 -381.178869 6.7867 BFGS: 167 16:27:55 -381.586480 6.7880 BFGS: 168 16:27:55 -381.995413 6.7908 BFGS: 169 16:27:55 -382.405706 6.7930 BFGS: 170 16:27:56 -382.817263 6.7950 BFGS: 171 16:27:56 -383.229257 6.7957 BFGS: 172 16:27:56 -383.642573 6.7999 BFGS: 173 16:27:56 -384.058311 6.8005 BFGS: 174 16:27:56 -384.476310 6.8041 BFGS: 175 16:27:56 -384.898068 6.8053 BFGS: 176 16:27:56 -385.323136 6.8069 BFGS: 177 16:27:56 -385.752782 6.8116 BFGS: 178 16:27:56 -386.187303 6.8183 BFGS: 179 16:27:56 -386.627745 6.8227 BFGS: 180 16:27:56 -387.074425 6.8326 BFGS: 181 16:27:56 -387.528515 6.8400 BFGS: 182 16:27:56 -387.990444 6.8479 BFGS: 183 16:27:56 -388.460892 6.8588 BFGS: 184 16:27:56 -388.940956 6.8761 BFGS: 185 16:27:57 -389.431252 6.8881 BFGS: 186 16:27:57 -389.932710 6.9052 BFGS: 187 16:27:57 -390.446108 6.9272 BFGS: 188 16:27:57 -390.972912 6.9474 BFGS: 189 16:27:57 -391.514116 6.9699 BFGS: 190 16:27:57 -392.071039 6.9932 BFGS: 191 16:27:57 -392.644335 7.0206 BFGS: 192 16:27:57 -393.235668 7.0534 BFGS: 193 16:27:57 -393.845152 7.0836 BFGS: 194 16:27:57 -394.475136 7.1191 BFGS: 195 16:27:57 -395.125974 7.1583 BFGS: 196 16:27:57 -395.799720 7.1983 BFGS: 197 16:27:57 -396.496940 7.2396 BFGS: 198 16:27:57 -397.220681 7.2942 BFGS: 199 16:27:58 -397.969674 7.3412 BFGS: 200 16:27:58 -398.749768 7.4078 BFGS: 201 16:27:58 -399.553087 7.4252 BFGS: 202 16:27:58 -400.349506 7.4274 BFGS: 203 16:27:58 -401.203512 7.4999 BFGS: 204 16:27:58 -402.089116 7.5689 BFGS: 205 16:27:58 -403.007893 7.6447 BFGS: 206 16:27:58 -403.960208 7.7338 BFGS: 207 16:27:58 -404.944943 7.8201 BFGS: 208 16:27:58 -405.964047 7.9156 BFGS: 209 16:27:58 -407.017507 8.0161 BFGS: 210 16:27:58 -408.106500 8.1208 BFGS: 211 16:27:58 -409.231015 8.2378 BFGS: 212 16:27:58 -410.390282 8.3573 BFGS: 213 16:27:59 -411.585698 8.4859 BFGS: 214 16:27:59 -412.817518 8.6272 BFGS: 215 16:27:59 -414.084995 8.7751 BFGS: 216 16:27:59 -415.387600 8.9314 BFGS: 217 16:27:59 -416.724962 9.0954 BFGS: 218 16:27:59 -418.096214 9.2672 BFGS: 219 16:27:59 -419.500194 9.4491 BFGS: 220 16:27:59 -420.933526 9.6358 BFGS: 221 16:27:59 -422.395943 9.8261 BFGS: 222 16:27:59 -423.884011 10.0252 BFGS: 223 16:27:59 -425.394268 10.2239 BFGS: 224 16:27:59 -426.924737 10.4235 BFGS: 225 16:27:59 -428.472371 10.6170 BFGS: 226 16:27:59 -430.036401 10.8171 BFGS: 227 16:28:00 -431.611869 11.0073 BFGS: 228 16:28:00 -433.199792 11.1877 BFGS: 229 16:28:00 -434.800549 11.3646 BFGS: 230 16:28:00 -436.413368 11.5322 BFGS: 231 16:28:00 -438.037315 11.6891 BFGS: 232 16:28:00 -439.672017 11.8308 BFGS: 233 16:28:00 -441.318262 11.9624 BFGS: 234 16:28:00 -442.975895 12.0754 BFGS: 235 16:28:00 -444.645078 12.1761 BFGS: 236 16:28:00 -446.324328 12.2522 BFGS: 237 16:28:00 -448.017674 12.3130 BFGS: 238 16:28:00 -449.724454 12.3379 BFGS: 239 16:28:00 -451.450136 12.3411 BFGS: 240 16:28:01 -453.198673 12.3184 BFGS: 241 16:28:01 -454.979489 12.2621 BFGS: 242 16:28:01 -456.815659 12.1848 BFGS: 243 16:28:01 -458.739565 12.0939 BFGS: 244 16:28:01 -460.778836 11.9965 BFGS: 245 16:28:01 -462.949207 11.9104 BFGS: 246 16:28:01 -465.239434 11.8424 BFGS: 247 16:28:01 -467.627576 11.7889 BFGS: 248 16:28:01 -470.094933 11.7432 BFGS: 249 16:28:01 -472.557816 11.7092 BFGS: 250 16:28:01 -475.022187 11.6772 BFGS: 251 16:28:01 -477.483972 11.6500 BFGS: 252 16:28:01 -479.953665 11.6326 BFGS: 253 16:28:01 -482.433337 11.6134 BFGS: 254 16:28:02 -484.923246 11.6084 BFGS: 255 16:28:02 -487.438650 11.5951 BFGS: 256 16:28:02 -489.964660 11.5753 BFGS: 257 16:28:02 -492.507986 11.5596 BFGS: 258 16:28:02 -495.067513 11.5406 BFGS: 259 16:28:02 -497.640480 11.5241 BFGS: 260 16:28:02 -500.227056 11.4947 BFGS: 261 16:28:02 -502.808501 11.4615 BFGS: 262 16:28:02 -505.400186 11.4256 BFGS: 263 16:28:02 -507.946572 11.3850 BFGS: 264 16:28:02 -510.504581 11.3241 BFGS: 265 16:28:02 -513.056078 11.2177 BFGS: 266 16:28:02 -515.635819 11.0525 BFGS: 267 16:28:03 -518.159803 10.8248 BFGS: 268 16:28:03 -520.584173 10.5142 BFGS: 269 16:28:03 -522.835291 10.1750 BFGS: 270 16:28:03 -524.747374 9.8005 BFGS: 271 16:28:03 -526.632468 9.4501 BFGS: 272 16:28:03 -528.163227 9.0851 BFGS: 273 16:28:03 -529.772103 8.7804 BFGS: 274 16:28:03 -531.157995 8.4787 BFGS: 275 16:28:03 -532.552174 8.2285 BFGS: 276 16:28:03 -533.862398 7.9974 BFGS: 277 16:28:03 -535.154346 7.7923 BFGS: 278 16:28:03 -536.413083 7.6023 BFGS: 279 16:28:04 -537.657241 7.4358 BFGS: 280 16:28:04 -538.885209 7.2761 BFGS: 281 16:28:04 -540.104030 7.1304 BFGS: 282 16:28:04 -541.315867 6.9922 BFGS: 283 16:28:04 -542.521604 6.8570 BFGS: 284 16:28:04 -543.724314 6.7210 BFGS: 285 16:28:04 -544.926130 6.5846 BFGS: 286 16:28:04 -546.125164 6.4441 BFGS: 287 16:28:04 -547.322182 6.3063 BFGS: 288 16:28:04 -548.519225 6.1600 BFGS: 289 16:28:04 -549.715567 6.0733 BFGS: 290 16:28:05 -550.903634 6.1535 BFGS: 291 16:28:05 -552.093244 6.4521 BFGS: 292 16:28:05 -553.273815 6.7691 BFGS: 293 16:28:05 -554.453518 7.1033 BFGS: 294 16:28:05 -555.623669 7.4315 BFGS: 295 16:28:05 -556.792668 7.7824 BFGS: 296 16:28:05 -557.954690 8.1239 BFGS: 297 16:28:05 -559.114373 8.4919 BFGS: 298 16:28:05 -560.265591 8.8386 BFGS: 299 16:28:05 -561.416691 9.2255 BFGS: 300 16:28:05 -562.559704 9.5798 BFGS: 301 16:28:06 -563.709075 9.9905 BFGS: 302 16:28:06 -564.849111 10.3459 BFGS: 303 16:28:06 -565.996697 10.7716 BFGS: 304 16:28:06 -567.138932 11.1380 BFGS: 305 16:28:06 -568.291935 11.5714 BFGS: 306 16:28:06 -569.442810 11.9582 BFGS: 307 16:28:06 -570.603638 12.3919 BFGS: 308 16:28:06 -571.764082 12.8030 BFGS: 309 16:28:06 -572.932235 13.3671 BFGS: 310 16:28:06 -574.102729 13.9324 BFGS: 311 16:28:06 -575.284202 14.5147 BFGS: 312 16:28:06 -576.468120 15.0974 BFGS: 313 16:28:06 -577.665503 15.6990 BFGS: 314 16:28:06 -578.864320 16.2940 BFGS: 315 16:28:06 -580.085727 16.9170 BFGS: 316 16:28:06 -581.305893 17.5249 BFGS: 317 16:28:06 -582.559554 18.1710 BFGS: 318 16:28:06 -583.802504 18.7877 BFGS: 319 16:28:07 -585.095744 19.4487 BFGS: 320 16:28:07 -586.365172 20.0712 BFGS: 321 16:28:07 -587.701883 20.7370 BFGS: 322 16:28:07 -589.008828 21.3815 BFGS: 323 16:28:07 -590.394549 22.0323 BFGS: 324 16:28:07 -591.751680 22.6986 BFGS: 325 16:28:07 -593.179891 23.3196 BFGS: 326 16:28:07 -594.602341 24.0026 BFGS: 327 16:28:07 -596.067599 24.5915 BFGS: 328 16:28:07 -597.504616 25.2368 BFGS: 329 16:28:07 -598.930090 25.7600 BFGS: 330 16:28:07 -600.338088 26.3355 BFGS: 331 16:28:07 -601.744339 26.7990 BFGS: 332 16:28:07 -603.137531 27.2937 BFGS: 333 16:28:07 -604.539477 27.7029 BFGS: 334 16:28:07 -605.934379 28.1091 BFGS: 335 16:28:07 -607.348025 28.4629 BFGS: 336 16:28:08 -608.761537 28.7715 BFGS: 337 16:28:08 -610.201885 29.0575 BFGS: 338 16:28:08 -611.650285 29.2665 BFGS: 339 16:28:08 -613.132373 29.4702 BFGS: 340 16:28:08 -614.632002 29.5682 BFGS: 341 16:28:08 -616.172096 29.6707 BFGS: 342 16:28:08 -617.740332 29.6460 BFGS: 343 16:28:08 -619.350296 29.6356 BFGS: 344 16:28:08 -620.996613 29.7723 BFGS: 345 16:28:09 -622.682295 30.2424 BFGS: 346 16:28:09 -624.418727 30.5379 BFGS: 347 16:28:09 -626.172707 30.8928 BFGS: 348 16:28:09 -628.016772 31.6880 BFGS: 349 16:28:09 -629.815131 32.6839 BFGS: 350 16:28:09 -631.746790 34.1437 BFGS: 351 16:28:09 -633.661369 35.2270 BFGS: 352 16:28:09 -635.702528 36.3501 BFGS: 353 16:28:09 -637.801107 37.3842 BFGS: 354 16:28:09 -640.007612 38.2550 BFGS: 355 16:28:10 -642.297364 39.1242 BFGS: 356 16:28:10 -644.697411 39.7680 BFGS: 357 16:28:10 -647.177702 40.4334 BFGS: 358 16:28:10 -649.765294 40.8686 BFGS: 359 16:28:10 -652.416686 41.3520 BFGS: 360 16:28:10 -655.179622 41.5954 BFGS: 361 16:28:10 -657.934813 41.9147 BFGS: 362 16:28:10 -660.864532 41.9767 BFGS: 363 16:28:10 -663.659266 42.0710 BFGS: 364 16:28:10 -666.600641 42.0366 BFGS: 365 16:28:10 -669.481735 41.8224 BFGS: 366 16:28:11 -672.387018 41.5319 BFGS: 367 16:28:11 -675.254401 41.0237 BFGS: 368 16:28:11 -678.078781 40.4309 BFGS: 369 16:28:11 -680.839023 39.6632 BFGS: 370 16:28:11 -683.530230 38.8195 BFGS: 371 16:28:11 -686.146388 37.8569 BFGS: 372 16:28:11 -688.689641 36.8416 BFGS: 373 16:28:11 -691.160458 35.7524 BFGS: 374 16:28:11 -693.560922 34.6395 BFGS: 375 16:28:11 -695.894738 33.4747 BFGS: 376 16:28:12 -698.161126 32.3094 BFGS: 377 16:28:12 -700.366250 31.1363 BFGS: 378 16:28:12 -702.520484 29.9530 BFGS: 379 16:28:12 -704.627796 28.7582 BFGS: 380 16:28:12 -706.693343 27.5535 BFGS: 381 16:28:12 -708.722744 26.3301 BFGS: 382 16:28:12 -710.715463 25.1083 BFGS: 383 16:28:12 -712.682359 23.8725 BFGS: 384 16:28:13 -714.626004 22.6193 BFGS: 385 16:28:13 -716.548127 21.3530 BFGS: 386 16:28:13 -718.444804 20.0890 BFGS: 387 16:28:13 -720.320313 18.8271 BFGS: 388 16:28:13 -722.171269 17.5675 BFGS: 389 16:28:13 -723.995545 16.3207 BFGS: 390 16:28:13 -725.788398 15.1002 BFGS: 391 16:28:13 -727.549913 13.8964 BFGS: 392 16:28:14 -729.277427 13.3888 BFGS: 393 16:28:14 -730.972478 13.2659 BFGS: 394 16:28:14 -732.632803 13.8880 BFGS: 395 16:28:14 -734.258493 14.5009 BFGS: 396 16:28:14 -735.849923 15.1054 BFGS: 397 16:28:14 -737.409138 15.6981 BFGS: 398 16:28:14 -738.937214 16.2872 BFGS: 399 16:28:14 -740.431926 16.8516 BFGS: 400 16:28:14 -741.898861 17.4005 BFGS: 401 16:28:14 -743.337666 17.9347 BFGS: 402 16:28:14 -744.749446 18.4450 BFGS: 403 16:28:15 -746.137102 18.9297 BFGS: 404 16:28:15 -747.501555 19.3927 BFGS: 405 16:28:15 -748.844685 19.8332 BFGS: 406 16:28:15 -750.168314 20.2446 BFGS: 407 16:28:15 -751.474016 20.6341 BFGS: 408 16:28:15 -752.760505 20.9836 BFGS: 409 16:28:15 -754.032111 21.3041 BFGS: 410 16:28:15 -755.291754 21.5928 BFGS: 411 16:28:15 -756.538760 21.8573 BFGS: 412 16:28:15 -757.772723 22.0858 BFGS: 413 16:28:16 -758.993864 22.2742 BFGS: 414 16:28:16 -760.205015 22.4346 BFGS: 415 16:28:16 -761.403890 22.5719 BFGS: 416 16:28:16 -762.585064 22.6791 BFGS: 417 16:28:16 -763.749635 22.7692 BFGS: 418 16:28:16 -764.892247 22.8514 BFGS: 419 16:28:16 -766.008581 22.9403 BFGS: 420 16:28:16 -767.093157 23.0360 BFGS: 421 16:28:17 -768.147355 23.1527 BFGS: 422 16:28:17 -769.172761 23.2791 BFGS: 423 16:28:17 -770.176837 23.4222 BFGS: 424 16:28:17 -771.164755 23.5742 BFGS: 425 16:28:17 -772.142897 23.7289 BFGS: 426 16:28:17 -773.114234 23.8835 BFGS: 427 16:28:17 -774.082845 24.0485 BFGS: 428 16:28:17 -775.049014 24.2116 BFGS: 429 16:28:17 -776.013645 24.3588 BFGS: 430 16:28:17 -776.978158 24.5063 BFGS: 431 16:28:17 -777.942395 24.6462 BFGS: 432 16:28:17 -778.905622 24.7789 BFGS: 433 16:28:17 -779.867846 24.8993 BFGS: 434 16:28:18 -780.828544 24.9998 BFGS: 435 16:28:18 -781.788287 25.0874 BFGS: 436 16:28:18 -782.745974 25.1608 BFGS: 437 16:28:18 -783.701622 25.2201 BFGS: 438 16:28:18 -784.654693 25.2584 BFGS: 439 16:28:18 -785.605614 25.2662 BFGS: 440 16:28:18 -786.554185 25.2561 BFGS: 441 16:28:18 -787.500272 25.2229 BFGS: 442 16:28:18 -788.443759 25.1587 BFGS: 443 16:28:18 -789.386254 25.0697 BFGS: 444 16:28:18 -790.326365 24.9500 BFGS: 445 16:28:18 -791.266307 24.8206 BFGS: 446 16:28:18 -792.204342 24.6531 BFGS: 447 16:28:19 -793.142866 24.4516 BFGS: 448 16:28:19 -794.081620 24.2098 BFGS: 449 16:28:19 -795.023633 23.9484 BFGS: 450 16:28:19 -795.967734 23.6494 BFGS: 451 16:28:19 -796.915570 23.3211 BFGS: 452 16:28:19 -797.866801 22.9442 BFGS: 453 16:28:19 -798.825106 22.5309 BFGS: 454 16:28:19 -799.789718 22.0780 BFGS: 455 16:28:19 -800.762692 21.5830 BFGS: 456 16:28:19 -801.744638 21.0462 BFGS: 457 16:28:19 -802.737688 20.4613 BFGS: 458 16:28:19 -803.742131 19.8164 BFGS: 459 16:28:19 -804.764471 19.1185 BFGS: 460 16:28:20 -805.803165 18.3505 BFGS: 461 16:28:20 -806.868001 17.5584 BFGS: 462 16:28:20 -807.952536 16.6535 BFGS: 463 16:28:20 -809.078438 15.6974 BFGS: 464 16:28:20 -810.240939 14.6197 BFGS: 465 16:28:20 -811.477041 13.4798 BFGS: 466 16:28:20 -812.781441 12.4397 BFGS: 467 16:28:20 -814.214340 12.4659 BFGS: 468 16:28:20 -815.691888 12.5107 BFGS: 469 16:28:20 -817.319606 12.5585 BFGS: 470 16:28:20 -818.989759 12.6030 BFGS: 471 16:28:21 -820.881329 12.8646 BFGS: 472 16:28:21 -822.548396 12.7519 BFGS: 473 16:28:21 -824.094034 12.8077 BFGS: 474 16:28:21 -825.559985 13.3902 BFGS: 475 16:28:21 -826.993815 13.9441 BFGS: 476 16:28:21 -828.404551 14.4538 BFGS: 477 16:28:21 -829.807999 14.8996 BFGS: 478 16:28:21 -831.208111 15.3049 BFGS: 479 16:28:21 -832.609623 15.6605 BFGS: 480 16:28:21 -834.014709 15.9774 BFGS: 481 16:28:21 -835.424624 16.2593 BFGS: 482 16:28:22 -836.842553 16.5007 BFGS: 483 16:28:22 -838.268462 16.7117 BFGS: 484 16:28:22 -839.705561 16.8849 BFGS: 485 16:28:22 -841.152289 17.0240 BFGS: 486 16:28:22 -842.566939 17.1204 BFGS: 487 16:28:22 -843.848654 17.1744 BFGS: 488 16:28:22 -845.018285 17.1869 BFGS: 489 16:28:22 -846.091629 17.1665 BFGS: 490 16:28:22 -847.090902 17.1158 BFGS: 491 16:28:22 -848.030202 17.0388 BFGS: 492 16:28:22 -848.921772 16.9405 BFGS: 493 16:28:23 -849.777977 16.8208 BFGS: 494 16:28:23 -850.606027 16.6841 BFGS: 495 16:28:23 -851.412812 16.5319 BFGS: 496 16:28:23 -852.202015 16.3635 BFGS: 497 16:28:23 -852.977670 16.1837 BFGS: 498 16:28:23 -853.741087 15.9886 BFGS: 499 16:28:23 -854.493587 15.7836 BFGS: 500 16:28:23 -855.236596 15.5649 BFGS: 501 16:28:23 -855.969603 15.3364 BFGS: 502 16:28:23 -856.692529 15.0984 BFGS: 503 16:28:23 -857.404307 14.8494 BFGS: 504 16:28:23 -858.104655 14.5926 BFGS: 505 16:28:23 -858.791574 14.3258 BFGS: 506 16:28:23 -859.464318 14.0526 BFGS: 507 16:28:23 -860.120991 13.7702 BFGS: 508 16:28:23 -860.760114 13.4824 BFGS: 509 16:28:23 -861.379710 13.1875 BFGS: 510 16:28:23 -861.978188 12.8861 BFGS: 511 16:28:23 -862.553774 12.5797 BFGS: 512 16:28:24 -863.104121 12.2689 BFGS: 513 16:28:24 -863.627698 11.9493 BFGS: 514 16:28:24 -864.124776 11.6269 BFGS: 515 16:28:24 -864.593320 11.2967 BFGS: 516 16:28:24 -865.034112 10.9632 BFGS: 517 16:28:24 -865.448373 10.6241 BFGS: 518 16:28:24 -865.840312 10.2782 BFGS: 519 16:28:24 -866.216322 10.1354 BFGS: 520 16:28:24 -866.588956 10.4559 BFGS: 521 16:28:24 -866.979046 10.7317 BFGS: 522 16:28:24 -867.417573 10.9325 BFGS: 523 16:28:24 -867.948536 11.0087 BFGS: 524 16:28:24 -868.634621 10.8687 BFGS: 525 16:28:24 -869.486251 10.3994 BFGS: 526 16:28:24 -870.340298 9.6701 BFGS: 527 16:28:24 -871.236321 9.2115 BFGS: 528 16:28:24 -872.197063 9.2639 BFGS: 529 16:28:25 -873.243897 9.1627 BFGS: 530 16:28:25 -874.105345 8.9338 BFGS: 531 16:28:25 -874.857381 8.6007 BFGS: 532 16:28:25 -875.507931 8.1811 BFGS: 533 16:28:25 -876.058660 7.6856 BFGS: 534 16:28:25 -876.523764 7.0960 BFGS: 535 16:28:25 -876.907590 6.3660 BFGS: 536 16:28:25 -877.195723 5.5133 BFGS: 537 16:28:25 -877.402869 5.1115 BFGS: 538 16:28:25 -877.619799 4.8765 BFGS: 539 16:28:25 -877.804740 4.7358 BFGS: 540 16:28:25 -877.965758 4.6223 BFGS: 541 16:28:26 -878.107376 4.5091 BFGS: 542 16:28:26 -878.232543 4.3898 BFGS: 543 16:28:26 -878.343995 4.2614 BFGS: 544 16:28:26 -878.444118 4.1242 BFGS: 545 16:28:26 -878.534980 3.9750 BFGS: 546 16:28:26 -878.618745 3.8149 BFGS: 547 16:28:26 -878.697418 3.6438 BFGS: 548 16:28:26 -878.772831 3.6139 BFGS: 549 16:28:26 -878.846722 3.5880 BFGS: 550 16:28:26 -878.920648 3.5654 BFGS: 551 16:28:26 -878.995811 3.5450 BFGS: 552 16:28:26 -879.072939 3.5272 BFGS: 553 16:28:27 -879.147677 3.5170 BFGS: 554 16:28:27 -879.220286 3.5130 BFGS: 555 16:28:27 -879.289755 3.5235 BFGS: 556 16:28:27 -879.343189 3.5456 BFGS: 557 16:28:27 -879.387001 3.5600 BFGS: 558 16:28:27 -879.438526 3.5403 BFGS: 559 16:28:27 -879.490136 3.4456 BFGS: 560 16:28:27 -879.570187 3.1949 BFGS: 561 16:28:27 -879.633627 3.0268 BFGS: 562 16:28:27 -879.686948 3.0035 BFGS: 563 16:28:27 -879.735457 2.9726 BFGS: 564 16:28:27 -879.779809 2.9382 BFGS: 565 16:28:28 -879.819782 2.9037 BFGS: 566 16:28:28 -879.855055 2.8695 BFGS: 567 16:28:28 -879.885423 2.8365 BFGS: 568 16:28:28 -879.910983 2.8041 BFGS: 569 16:28:28 -879.932437 2.7710 BFGS: 570 16:28:28 -879.951378 2.7350 BFGS: 571 16:28:28 -879.971772 2.6880 BFGS: 572 16:28:28 -879.998556 2.6205 BFGS: 573 16:28:28 -880.042508 2.4937 BFGS: 574 16:28:28 -880.090553 2.3293 BFGS: 575 16:28:28 -880.147699 2.1659 BFGS: 576 16:28:29 -880.213827 2.2314 BFGS: 577 16:28:29 -880.261192 2.2187 BFGS: 578 16:28:29 -880.302792 2.1580 BFGS: 579 16:28:29 -880.341768 2.0699 BFGS: 580 16:28:29 -880.378922 1.9585 BFGS: 581 16:28:29 -880.414505 1.8269 BFGS: 582 16:28:29 -880.448044 1.7383 BFGS: 583 16:28:29 -880.478917 1.6721 BFGS: 584 16:28:29 -880.506340 1.6072 BFGS: 585 16:28:29 -880.529525 1.5526 BFGS: 586 16:28:29 -880.547626 1.6315 BFGS: 587 16:28:30 -880.560348 1.6743 BFGS: 588 16:28:30 -880.567037 1.6620 BFGS: 589 16:28:30 -880.575815 1.5780 BFGS: 590 16:28:30 -880.588888 1.4097 BFGS: 591 16:28:30 -880.602375 1.2184 BFGS: 592 16:28:30 -880.615984 1.2283 BFGS: 593 16:28:30 -880.630673 1.3184 BFGS: 594 16:28:30 -880.645874 1.4894 BFGS: 595 16:28:30 -880.657106 1.5335 BFGS: 596 16:28:30 -880.663783 1.5034 BFGS: 597 16:28:30 -880.668403 1.5333 BFGS: 598 16:28:31 -880.673450 1.5449 BFGS: 599 16:28:31 -880.678743 1.5767 BFGS: 600 16:28:31 -880.682852 1.5872 BFGS: 601 16:28:31 -880.685390 1.5828 BFGS: 602 16:28:31 -880.687295 1.5580 BFGS: 603 16:28:31 -880.688955 1.5951 BFGS: 604 16:28:31 -880.690168 1.6306 BFGS: 605 16:28:31 -880.690930 1.6373 BFGS: 606 16:28:31 -880.691385 1.6281 BFGS: 607 16:28:31 -880.691658 1.6134 BFGS: 608 16:28:31 -880.691814 1.6036 BFGS: 609 16:28:32 -880.691898 1.6002 BFGS: 610 16:28:32 -880.691942 1.6025 BFGS: 611 16:28:32 -880.691966 1.6080 BFGS: 612 16:28:32 -880.691979 1.6147 BFGS: 613 16:28:32 -880.691988 1.6209 BFGS: 614 16:28:32 -880.691993 1.6248 BFGS: 615 16:28:32 -880.691996 1.6263 BFGS: 616 16:28:32 -880.691997 1.6260 BFGS: 617 16:28:32 -880.691998 1.6246 BFGS: 618 16:28:32 -880.691998 1.6230 BFGS: 619 16:28:32 -880.691999 1.6213 BFGS: 620 16:28:33 -880.691999 1.6204 BFGS: 621 16:28:33 -880.691999 1.6198 BFGS: 622 16:28:33 -880.691999 1.6196 BFGS: 623 16:28:33 -880.691999 1.6195 BFGS: 624 16:28:33 -880.691999 1.6196 BFGS: 625 16:28:33 -880.691999 1.6196 BFGS: 626 16:28:33 -880.691999 1.6196 BFGS: 627 16:28:33 -880.691999 1.6195 BFGS: 628 16:28:33 -880.691999 1.6195 BFGS: 629 16:28:33 -880.691999 1.6195 BFGS: 630 16:28:33 -880.691999 1.6195 BFGS: 631 16:28:34 -880.691999 1.6195 BFGS: 632 16:28:34 -880.691999 1.6195 BFGS: 633 16:28:34 -880.691999 1.6195 BFGS: 634 16:28:34 -880.691999 1.6195 BFGS: 635 16:28:34 -880.691999 1.6195 BFGS: 636 16:28:34 -880.691999 1.6195 BFGS: 637 16:28:34 -880.691999 1.6196 BFGS: 638 16:28:34 -880.691999 1.6197 BFGS: 639 16:28:34 -880.691999 1.6198 BFGS: 640 16:28:34 -880.691999 1.6201 BFGS: 641 16:28:34 -880.692000 1.6205 BFGS: 642 16:28:35 -880.692002 1.6213 BFGS: 643 16:28:35 -880.692006 1.6226 BFGS: 644 16:28:35 -880.692017 1.6246 BFGS: 645 16:28:35 -880.692046 1.6280 BFGS: 646 16:28:35 -880.692122 1.6335 BFGS: 647 16:28:35 -880.692321 1.6424 BFGS: 648 16:28:35 -880.692841 1.6564 BFGS: 649 16:28:35 -880.694199 1.6778 BFGS: 650 16:28:35 -880.697735 1.7090 BFGS: 651 16:28:35 -880.706860 1.7495 BFGS: 652 16:28:35 -880.729897 1.7876 BFGS: 653 16:28:36 -880.784889 1.7776 BFGS: 654 16:28:36 -880.899244 1.6057 BFGS: 655 16:28:36 -881.073396 1.2058 BFGS: 656 16:28:36 -881.212992 0.8539 BFGS: 657 16:28:36 -881.275284 0.3277 BFGS: 658 16:28:36 -881.284066 0.0567 BFGS: 659 16:28:36 -881.284434 0.0134 BFGS: 660 16:28:36 -881.284455 0.0050 BFGS: 661 16:28:36 -881.284457 0.0018 BFGS: 662 16:28:36 -881.284458 0.0005 BFGS: 663 16:28:36 -881.284458 0.0002 BFGS: 664 16:28:36 -881.284458 0.0001 BFGS: 665 16:28:36 -881.284458 0.0000 BFGS: 666 16:28:36 -881.284458 0.0000 BFGS: 667 16:28:36 -881.284458 0.0000 BFGS: 668 16:28:36 -881.284458 0.0000 BFGS: 669 16:28:36 -881.284458 0.0000 BFGS: 670 16:28:37 -881.284458 0.0000 BFGS: 671 16:28:37 -881.284458 0.0000 BFGS: 672 16:28:37 -881.284458 0.0000 BFGS: 673 16:28:37 -881.284458 0.0000 Minimization converged after 673 steps. Maximum force component: 9.743599966599654e-09 eV/Angstrom Maximum stress component: 4.404938786050948e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.70718239 0.62319826 0.41436478] [0.29281761 0.12319826 0.08563522] [0.29281761 0.37680174 0.58563522] [0.70718239 0.87680174 0.91436478] [0.41781761 0.37680174 0.33563522] [0.58218239 0.87680174 0.16436478] [0.58218239 0.62319826 0.66436478] [0.41781761 0.12319826 0.83563522] [0.79281761 0.37680174 0.58563522] [0.20718239 0.87680174 0.91436478] [0.20718239 0.62319826 0.41436478] [0.79281761 0.12319826 0.08563522] [0.54281761 0.12319826 0.58563522] [0.45718239 0.62319826 0.91436478] [0.45718239 0.87680174 0.41436478] [0.54281761 0.37680174 0.08563522] [0.91781761 0.37680174 0.33563522] [0.08218239 0.87680174 0.16436478] [0.08218239 0.62319826 0.66436478] [0.91781761 0.12319826 0.83563522] [0.66781761 0.12319826 0.33563522] [0.33218239 0.62319826 0.16436478] [0.33218239 0.87680174 0.66436478] [0.66781761 0.37680174 0.83563522] [0.83218239 0.62319826 0.16436478] [0.16781761 0.12319826 0.33563522] [0.16781761 0.37680174 0.83563522] [0.83218239 0.87680174 0.66436478] [0.04281761 0.37680174 0.08563522] [0.95718239 0.87680174 0.41436478] [0.95718239 0.62319826 0.91436478] [0.04281761 0.12319826 0.58563522]] cellpar = Cell([[4.256058697374783, -4.495856081914192e-17, -2.1075754863609184], [-3.3705318548965733e-17, 7.745681219847977, -8.855778806006095e-17], [1.393844178503206, -1.186028167096089e-16, 8.165893835263889]]) forces = [[ 1.59871294e-10 -4.94153387e-10 -5.15362481e-09] [-1.59871294e-10 -4.94153387e-10 5.15362481e-09] [-1.59871294e-10 4.94153387e-10 5.15362481e-09] [ 1.59871294e-10 4.94153387e-10 -5.15362481e-09] [ 6.27268106e-09 -2.33619314e-09 -6.21958739e-09] [-6.27268106e-09 -2.33619314e-09 6.21958739e-09] [-6.27268106e-09 2.33619314e-09 6.21958739e-09] [ 6.27268106e-09 2.33619314e-09 -6.21958739e-09] [ 7.38890535e-09 -1.56640848e-09 -6.98515822e-09] [-7.38890535e-09 -1.56640848e-09 6.98515822e-09] [-7.38890535e-09 1.56640848e-09 6.98515822e-09] [ 7.38890535e-09 1.56640848e-09 -6.98515822e-09] [-2.61416390e-09 -5.70384629e-09 1.53112201e-09] [ 2.61416390e-09 -5.70384629e-09 -1.53112201e-09] [ 2.61416390e-09 5.70384629e-09 -1.53112201e-09] [-2.61416390e-09 5.70384629e-09 1.53112201e-09] [-2.36709699e-09 2.44671206e-09 4.34713216e-09] [ 2.36709699e-09 2.44671206e-09 -4.34713216e-09] [ 2.36709699e-09 -2.44671206e-09 -4.34713216e-09] [-2.36709699e-09 -2.44671206e-09 4.34713216e-09] [ 2.69229579e-09 -2.58846645e-09 9.74359997e-09] [-2.69229579e-09 -2.58846645e-09 -9.74359997e-09] [-2.69229579e-09 2.58846645e-09 -9.74359997e-09] [ 2.69229579e-09 2.58846645e-09 9.74359997e-09] [ 3.38337802e-10 -4.22410878e-09 -1.66252933e-09] [-3.38337802e-10 -4.22410878e-09 1.66252933e-09] [-3.38337802e-10 4.22410878e-09 1.66252933e-09] [ 3.38337802e-10 4.22410878e-09 -1.66252933e-09] [-2.26019962e-09 5.54835210e-09 8.30608861e-09] [ 2.26019962e-09 5.54835210e-09 -8.30608861e-09] [ 2.26019962e-09 -5.54835210e-09 -8.30608861e-09] [-2.26019962e-09 -5.54835210e-09 8.30608861e-09]] stress = [ 4.40493879e-10 2.14214167e-10 -3.15506358e-10 -3.34560792e-27 -2.07705071e-10 -4.84424390e-29] energy per atom = -27.540139300750727 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.67985821 0.7417709 0.99066464] [0.84419428 0.60426485 0.98554965] [0.90928592 0.57966711 0.16253166] [0.7709666 0.44343643 0.24476327] [0.57858885 0.51555115 0.35882385] [0.3759809 0.51352237 0.26541688] [0.35201815 0.67746122 0.18638894] [0.45188427 0.66865851 0.00242384]] spacegroup = 14 cell = [[9.5117, 0, 0], [0, 12.9905, 0], [1.450102776765, 0, 12.281789948815]] ========================================= Step Time Energy fmax BFGS: 0 16:28:39 -148.416061 2.7973 BFGS: 1 16:28:39 -150.172416 2.8914 BFGS: 2 16:28:39 -151.083406 3.3099 BFGS: 3 16:28:39 -151.931652 3.5784 BFGS: 4 16:28:39 -152.781393 3.8077 BFGS: 5 16:28:39 -153.637165 4.0237 BFGS: 6 16:28:39 -154.494384 4.2381 BFGS: 7 16:28:39 -155.351999 4.4560 BFGS: 8 16:28:39 -156.209342 4.6768 BFGS: 9 16:28:39 -157.063096 4.9013 BFGS: 10 16:28:39 -157.910701 5.1190 BFGS: 11 16:28:39 -158.753795 5.3286 BFGS: 12 16:28:39 -159.595915 5.5306 BFGS: 13 16:28:39 -160.440976 5.7235 BFGS: 14 16:28:39 -161.293818 5.9091 BFGS: 15 16:28:39 -162.159670 6.0841 BFGS: 16 16:28:39 -163.044775 6.2526 BFGS: 17 16:28:39 -163.955484 6.4125 BFGS: 18 16:28:39 -164.898401 6.5660 BFGS: 19 16:28:39 -165.880741 6.7140 BFGS: 20 16:28:39 -166.910786 6.8605 BFGS: 21 16:28:39 -167.996643 7.0022 BFGS: 22 16:28:39 -169.147177 7.1393 BFGS: 23 16:28:39 -170.372803 7.2755 BFGS: 24 16:28:39 -171.685325 7.4067 BFGS: 25 16:28:39 -173.099954 7.5383 BFGS: 26 16:28:40 -174.633278 7.6664 BFGS: 27 16:28:40 -176.306547 7.7951 BFGS: 28 16:28:40 -178.145255 7.9779 BFGS: 29 16:28:40 -180.179198 8.1708 BFGS: 30 16:28:40 -182.443605 8.3765 BFGS: 31 16:28:40 -184.927738 8.5895 BFGS: 32 16:28:40 -187.659522 8.8102 BFGS: 33 16:28:40 -190.663055 9.0366 BFGS: 34 16:28:40 -193.955429 9.2662 BFGS: 35 16:28:40 -197.538762 9.4925 BFGS: 36 16:28:40 -201.388697 9.7029 BFGS: 37 16:28:40 -205.441747 9.8811 BFGS: 38 16:28:40 -209.578615 10.0057 BFGS: 39 16:28:40 -213.658873 9.9187 BFGS: 40 16:28:40 -217.248932 9.9177 BFGS: 41 16:28:40 -220.603149 9.9000 BFGS: 42 16:28:40 -223.802411 9.8716 BFGS: 43 16:28:41 -226.880003 9.8308 BFGS: 44 16:28:41 -229.845940 9.7743 BFGS: 45 16:28:41 -232.706720 9.6993 BFGS: 46 16:28:41 -235.471651 9.5965 BFGS: 47 16:28:41 -238.155753 9.4682 BFGS: 48 16:28:41 -240.771910 9.3136 BFGS: 49 16:28:41 -243.331751 9.1355 BFGS: 50 16:28:41 -245.842733 8.9750 BFGS: 51 16:28:41 -248.310292 9.7571 BFGS: 52 16:28:41 -250.737422 10.5331 BFGS: 53 16:28:41 -253.123644 11.2876 BFGS: 54 16:28:41 -255.467684 12.0007 BFGS: 55 16:28:41 -257.761094 12.6417 BFGS: 56 16:28:41 -259.986439 13.1793 BFGS: 57 16:28:41 -262.119119 13.5785 BFGS: 58 16:28:41 -264.134741 13.8298 BFGS: 59 16:28:41 -266.009139 13.9413 BFGS: 60 16:28:41 -267.747632 13.9639 BFGS: 61 16:28:41 -269.379526 13.9254 BFGS: 62 16:28:41 -270.934759 13.8790 BFGS: 63 16:28:41 -272.437881 13.8095 BFGS: 64 16:28:42 -273.905994 13.7673 BFGS: 65 16:28:42 -275.353826 13.6742 BFGS: 66 16:28:42 -276.787551 13.6666 BFGS: 67 16:28:42 -278.218137 13.5196 BFGS: 68 16:28:42 -279.640548 13.5221 BFGS: 69 16:28:42 -281.046627 13.3952 BFGS: 70 16:28:42 -282.445724 13.3285 BFGS: 71 16:28:42 -283.837067 13.2233 BFGS: 72 16:28:42 -285.224539 13.1201 BFGS: 73 16:28:42 -286.609209 13.0050 BFGS: 74 16:28:42 -287.992910 12.8781 BFGS: 75 16:28:42 -289.374800 12.7460 BFGS: 76 16:28:42 -290.757063 12.5995 BFGS: 77 16:28:42 -292.139541 12.4504 BFGS: 78 16:28:42 -293.522769 12.2858 BFGS: 79 16:28:42 -294.906104 12.1209 BFGS: 80 16:28:42 -296.289133 11.9338 BFGS: 81 16:28:42 -297.670884 11.7634 BFGS: 82 16:28:42 -299.053057 11.5430 BFGS: 83 16:28:43 -300.433771 11.3871 BFGS: 84 16:28:43 -301.814789 11.1237 BFGS: 85 16:28:43 -303.194243 10.9839 BFGS: 86 16:28:43 -304.574612 10.7146 BFGS: 87 16:28:43 -305.953309 10.5420 BFGS: 88 16:28:43 -307.334216 10.2952 BFGS: 89 16:28:43 -308.716300 10.0933 BFGS: 90 16:28:43 -310.101210 9.8589 BFGS: 91 16:28:43 -311.489196 9.6428 BFGS: 92 16:28:43 -312.881236 9.4150 BFGS: 93 16:28:43 -314.277810 9.1976 BFGS: 94 16:28:43 -315.676639 8.9698 BFGS: 95 16:28:43 -317.078464 8.7516 BFGS: 96 16:28:43 -318.483059 8.5281 BFGS: 97 16:28:43 -319.888829 8.3125 BFGS: 98 16:28:43 -321.296445 8.0910 BFGS: 99 16:28:43 -322.704567 7.8763 BFGS: 100 16:28:43 -324.113662 7.6559 BFGS: 101 16:28:44 -325.522558 7.4435 BFGS: 102 16:28:44 -326.930400 7.2278 BFGS: 103 16:28:44 -328.336963 7.0140 BFGS: 104 16:28:44 -329.740826 6.8011 BFGS: 105 16:28:44 -331.140366 6.5904 BFGS: 106 16:28:44 -332.535823 6.3815 BFGS: 107 16:28:44 -333.926117 6.1891 BFGS: 108 16:28:44 -335.309525 6.2110 BFGS: 109 16:28:44 -336.684931 6.2354 BFGS: 110 16:28:44 -338.052781 6.2538 BFGS: 111 16:28:44 -339.412279 6.2847 BFGS: 112 16:28:44 -340.763721 6.2965 BFGS: 113 16:28:44 -342.106736 6.3430 BFGS: 114 16:28:44 -343.441424 6.3426 BFGS: 115 16:28:44 -344.771424 6.4196 BFGS: 116 16:28:44 -346.096885 6.4175 BFGS: 117 16:28:45 -347.420494 6.5063 BFGS: 118 16:28:45 -348.745244 6.5410 BFGS: 119 16:28:45 -350.073896 6.6278 BFGS: 120 16:28:45 -351.406568 6.7034 BFGS: 121 16:28:45 -352.744892 6.8074 BFGS: 122 16:28:45 -354.089045 6.9177 BFGS: 123 16:28:45 -355.439326 7.0520 BFGS: 124 16:28:45 -356.794392 7.1917 BFGS: 125 16:28:45 -358.156143 7.3581 BFGS: 126 16:28:45 -359.523802 7.5097 BFGS: 127 16:28:45 -360.899591 7.7079 BFGS: 128 16:28:45 -362.282863 7.8464 BFGS: 129 16:28:45 -363.678987 8.1097 BFGS: 130 16:28:45 -365.078617 8.3681 BFGS: 131 16:28:45 -366.434621 8.6478 BFGS: 132 16:28:45 -367.741477 8.8611 BFGS: 133 16:28:45 -369.001473 9.1086 BFGS: 134 16:28:46 -370.210232 9.2757 BFGS: 135 16:28:46 -371.373585 9.4744 BFGS: 136 16:28:46 -372.492638 9.5988 BFGS: 137 16:28:46 -373.576810 9.7486 BFGS: 138 16:28:46 -374.630039 9.8332 BFGS: 139 16:28:46 -375.662795 9.9439 BFGS: 140 16:28:46 -376.679339 9.9921 BFGS: 141 16:28:46 -377.686932 10.0710 BFGS: 142 16:28:46 -378.688320 10.0967 BFGS: 143 16:28:46 -379.685772 10.1457 BFGS: 144 16:28:46 -380.680852 10.1552 BFGS: 145 16:28:46 -381.673200 10.1860 BFGS: 146 16:28:46 -382.662681 10.1899 BFGS: 147 16:28:46 -383.647616 10.2137 BFGS: 148 16:28:46 -384.627983 10.2173 BFGS: 149 16:28:46 -385.602484 10.2429 BFGS: 150 16:28:46 -386.570795 10.2498 BFGS: 151 16:28:47 -387.531360 10.2825 BFGS: 152 16:28:47 -388.485243 10.2953 BFGS: 153 16:28:47 -389.430883 10.3340 BFGS: 154 16:28:47 -390.370740 10.3568 BFGS: 155 16:28:47 -391.303363 10.4021 BFGS: 156 16:28:47 -392.230825 10.4269 BFGS: 157 16:28:47 -393.152425 10.4758 BFGS: 158 16:28:47 -394.070111 10.5022 BFGS: 159 16:28:47 -394.983255 10.5509 BFGS: 160 16:28:47 -395.895120 10.5823 BFGS: 161 16:28:47 -396.804148 10.6258 BFGS: 162 16:28:47 -397.712521 10.6573 BFGS: 163 16:28:47 -398.619338 10.6988 BFGS: 164 16:28:47 -399.525537 10.8907 BFGS: 165 16:28:47 -400.430501 11.2033 BFGS: 166 16:28:47 -401.334844 11.5003 BFGS: 167 16:28:48 -402.237595 11.7889 BFGS: 168 16:28:48 -403.139666 12.0628 BFGS: 169 16:28:48 -404.040503 12.3280 BFGS: 170 16:28:48 -404.941428 12.5773 BFGS: 171 16:28:48 -405.841132 12.8175 BFGS: 172 16:28:48 -406.740737 13.0415 BFGS: 173 16:28:48 -407.639009 13.2551 BFGS: 174 16:28:48 -408.536856 13.4573 BFGS: 175 16:28:48 -409.434929 13.6430 BFGS: 176 16:28:48 -410.332151 13.8208 BFGS: 177 16:28:48 -411.229762 13.9822 BFGS: 178 16:28:48 -412.127466 14.1344 BFGS: 179 16:28:48 -413.026552 14.2713 BFGS: 180 16:28:48 -413.925448 14.3999 BFGS: 181 16:28:48 -414.825736 14.5161 BFGS: 182 16:28:49 -415.726880 14.6213 BFGS: 183 16:28:49 -416.628794 14.7158 BFGS: 184 16:28:49 -417.531943 14.8021 BFGS: 185 16:28:49 -418.435746 14.8755 BFGS: 186 16:28:49 -419.340003 14.9444 BFGS: 187 16:28:49 -420.245103 15.0020 BFGS: 188 16:28:49 -421.150433 15.0534 BFGS: 189 16:28:49 -422.055635 15.0974 BFGS: 190 16:28:49 -422.959765 15.1386 BFGS: 191 16:28:49 -423.862132 15.1709 BFGS: 192 16:28:49 -424.761773 15.2008 BFGS: 193 16:28:49 -425.658383 15.2241 BFGS: 194 16:28:49 -426.550287 15.2464 BFGS: 195 16:28:49 -427.436691 15.2640 BFGS: 196 16:28:49 -428.317681 15.2739 BFGS: 197 16:28:50 -429.191355 15.2838 BFGS: 198 16:28:50 -430.057936 15.2837 BFGS: 199 16:28:50 -430.918303 15.2714 BFGS: 200 16:28:50 -431.771656 15.2489 BFGS: 201 16:28:50 -432.616071 15.2078 BFGS: 202 16:28:50 -433.450326 15.1534 BFGS: 203 16:28:50 -434.274255 15.0778 BFGS: 204 16:28:50 -435.085494 14.9853 BFGS: 205 16:28:50 -435.884029 14.8780 BFGS: 206 16:28:50 -436.669768 14.7515 BFGS: 207 16:28:50 -437.444196 14.6139 BFGS: 208 16:28:50 -438.209945 14.4648 BFGS: 209 16:28:50 -438.969563 14.3084 BFGS: 210 16:28:50 -439.728005 14.3108 BFGS: 211 16:28:51 -440.485401 14.3065 BFGS: 212 16:28:51 -441.244644 14.2754 BFGS: 213 16:28:51 -442.006845 14.2190 BFGS: 214 16:28:51 -442.773995 14.1404 BFGS: 215 16:28:51 -443.545431 14.0415 BFGS: 216 16:28:51 -444.321468 13.9194 BFGS: 217 16:28:51 -445.103104 13.8208 BFGS: 218 16:28:51 -445.890090 14.4807 BFGS: 219 16:28:51 -446.682421 15.1470 BFGS: 220 16:28:51 -447.481535 15.8174 BFGS: 221 16:28:51 -448.285246 16.4902 BFGS: 222 16:28:51 -449.096342 17.1626 BFGS: 223 16:28:51 -449.914831 17.8325 BFGS: 224 16:28:51 -450.741115 18.4985 BFGS: 225 16:28:52 -451.576333 19.1578 BFGS: 226 16:28:52 -452.422787 19.8130 BFGS: 227 16:28:52 -453.282108 20.4542 BFGS: 228 16:28:52 -454.147888 21.0908 BFGS: 229 16:28:52 -455.030822 21.7160 BFGS: 230 16:28:52 -455.930651 22.3351 BFGS: 231 16:28:52 -456.848970 22.9394 BFGS: 232 16:28:52 -457.775721 23.5330 BFGS: 233 16:28:52 -458.709904 24.1009 BFGS: 234 16:28:52 -459.648040 24.6621 BFGS: 235 16:28:52 -460.595486 25.1905 BFGS: 236 16:28:52 -461.549255 25.7173 BFGS: 237 16:28:52 -462.511150 26.2015 BFGS: 238 16:28:53 -463.475044 26.7000 BFGS: 239 16:28:53 -464.447494 27.1318 BFGS: 240 16:28:53 -465.418075 27.5912 BFGS: 241 16:28:53 -466.394779 27.9754 BFGS: 242 16:28:53 -467.367005 28.3814 BFGS: 243 16:28:53 -468.340888 28.7180 BFGS: 244 16:28:53 -469.310742 29.0636 BFGS: 245 16:28:53 -470.278973 29.3486 BFGS: 246 16:28:53 -471.241332 29.6300 BFGS: 247 16:28:53 -472.199359 29.8636 BFGS: 248 16:28:53 -473.151209 30.0812 BFGS: 249 16:28:53 -474.097172 30.2560 BFGS: 250 16:28:53 -475.035363 30.4117 BFGS: 251 16:28:54 -475.966691 30.5273 BFGS: 252 16:28:54 -476.891244 30.6236 BFGS: 253 16:28:54 -477.809716 30.6842 BFGS: 254 16:28:54 -478.720722 30.7286 BFGS: 255 16:28:54 -479.624493 30.7414 BFGS: 256 16:28:54 -480.522437 30.7362 BFGS: 257 16:28:54 -481.414325 30.7031 BFGS: 258 16:28:54 -482.300193 30.6586 BFGS: 259 16:28:54 -483.181111 30.5844 BFGS: 260 16:28:54 -484.058702 30.5011 BFGS: 261 16:28:54 -484.931826 30.3864 BFGS: 262 16:28:54 -485.802371 30.2693 BFGS: 263 16:28:55 -486.671310 30.1157 BFGS: 264 16:28:55 -487.538166 29.9668 BFGS: 265 16:28:55 -488.404442 29.7812 BFGS: 266 16:28:55 -489.271843 29.5946 BFGS: 267 16:28:55 -490.138893 29.3773 BFGS: 268 16:28:55 -491.007479 29.1594 BFGS: 269 16:28:55 -491.877360 28.9069 BFGS: 270 16:28:55 -492.750885 28.6517 BFGS: 271 16:28:55 -493.626334 28.3627 BFGS: 272 16:28:55 -494.507010 28.0745 BFGS: 273 16:28:55 -495.391941 27.9486 BFGS: 274 16:28:55 -496.282708 28.5039 BFGS: 275 16:28:56 -497.180114 28.9961 BFGS: 276 16:28:56 -498.086055 29.5435 BFGS: 277 16:28:56 -499.000022 30.0169 BFGS: 278 16:28:56 -499.925560 30.5519 BFGS: 279 16:28:56 -500.862467 31.0024 BFGS: 280 16:28:56 -501.814859 31.5126 BFGS: 281 16:28:56 -502.783394 31.9234 BFGS: 282 16:28:56 -503.770621 32.3973 BFGS: 283 16:28:56 -504.778176 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591 16:29:26 -857.377202 7.4721 BFGS: 592 16:29:26 -857.611513 7.2794 BFGS: 593 16:29:26 -857.825833 7.0963 BFGS: 594 16:29:26 -858.023068 6.9081 BFGS: 595 16:29:26 -858.204408 6.7285 BFGS: 596 16:29:27 -858.372254 6.5516 BFGS: 597 16:29:27 -858.528177 6.3831 BFGS: 598 16:29:27 -858.674540 6.2328 BFGS: 599 16:29:27 -858.812645 6.1529 BFGS: 600 16:29:27 -858.944682 6.0750 BFGS: 601 16:29:27 -859.071574 5.9979 BFGS: 602 16:29:27 -859.195092 5.9237 BFGS: 603 16:29:27 -859.315967 5.8513 BFGS: 604 16:29:27 -859.435779 5.7831 BFGS: 605 16:29:27 -859.554997 5.7161 BFGS: 606 16:29:27 -859.674869 5.6506 BFGS: 607 16:29:28 -859.795493 5.5896 BFGS: 608 16:29:28 -859.919350 5.5273 BFGS: 609 16:29:28 -860.047854 5.4657 BFGS: 610 16:29:28 -860.183718 5.7302 BFGS: 611 16:29:28 -860.327602 6.0119 BFGS: 612 16:29:28 -860.481432 6.2924 BFGS: 613 16:29:28 -860.645989 6.5646 BFGS: 614 16:29:28 -860.822791 6.8352 BFGS: 615 16:29:28 -861.013059 7.0998 BFGS: 616 16:29:28 -861.217245 7.3595 BFGS: 617 16:29:29 -861.436758 7.6115 BFGS: 618 16:29:29 -861.672301 7.8609 BFGS: 619 16:29:29 -861.924686 8.1009 BFGS: 620 16:29:29 -862.194341 8.3384 BFGS: 621 16:29:29 -862.481713 8.5711 BFGS: 622 16:29:29 -862.787088 8.7993 BFGS: 623 16:29:29 -863.109402 9.0186 BFGS: 624 16:29:29 -863.447556 9.2369 BFGS: 625 16:29:29 -863.800816 9.4434 BFGS: 626 16:29:29 -864.167829 9.6470 BFGS: 627 16:29:29 -864.547002 9.8404 BFGS: 628 16:29:30 -864.935430 10.0272 BFGS: 629 16:29:30 -865.332828 10.1926 BFGS: 630 16:29:30 -865.732858 10.3581 BFGS: 631 16:29:30 -866.135021 10.4964 BFGS: 632 16:29:30 -866.533680 10.6352 BFGS: 633 16:29:30 -866.927763 10.7407 BFGS: 634 16:29:30 -867.311178 10.8382 BFGS: 635 16:29:30 -867.682894 10.8871 BFGS: 636 16:29:30 -868.035180 10.9267 BFGS: 637 16:29:30 -868.365902 10.8993 BFGS: 638 16:29:30 -868.666717 10.8614 BFGS: 639 16:29:31 -868.938680 10.7152 BFGS: 640 16:29:31 -869.172635 10.5781 BFGS: 641 16:29:31 -869.378160 10.2291 BFGS: 642 16:29:31 -869.547462 10.0039 BFGS: 643 16:29:31 -869.715599 9.2137 BFGS: 644 16:29:31 -869.904278 8.8180 BFGS: 645 16:29:31 -870.233363 7.7723 BFGS: 646 16:29:31 -870.770689 6.9888 BFGS: 647 16:29:31 -871.231280 7.0531 BFGS: 648 16:29:31 -871.631042 6.9835 BFGS: 649 16:29:31 -872.020380 7.0161 BFGS: 650 16:29:31 -872.411532 6.9068 BFGS: 651 16:29:31 -872.809591 6.7849 BFGS: 652 16:29:31 -873.224049 6.5569 BFGS: 653 16:29:31 -873.654263 6.6308 BFGS: 654 16:29:31 -874.101698 6.6873 BFGS: 655 16:29:31 -874.561565 6.6378 BFGS: 656 16:29:32 -875.016052 6.4971 BFGS: 657 16:29:32 -875.465677 6.2829 BFGS: 658 16:29:32 -875.913738 6.0031 BFGS: 659 16:29:32 -876.359846 5.6684 BFGS: 660 16:29:32 -876.801621 5.2876 BFGS: 661 16:29:32 -877.236183 4.8650 BFGS: 662 16:29:32 -877.660510 4.3983 BFGS: 663 16:29:32 -878.069799 3.8910 BFGS: 664 16:29:32 -878.456611 3.3451 BFGS: 665 16:29:32 -878.814833 2.8766 BFGS: 666 16:29:32 -879.137039 2.7314 BFGS: 667 16:29:32 -879.413277 2.6203 BFGS: 668 16:29:33 -879.629547 2.5614 BFGS: 669 16:29:33 -879.762296 2.5939 BFGS: 670 16:29:33 -879.788529 2.6103 BFGS: 671 16:29:33 -879.802188 2.6062 BFGS: 672 16:29:33 -879.812876 2.5753 BFGS: 673 16:29:33 -879.818026 2.5815 BFGS: 674 16:29:33 -879.828221 2.5650 BFGS: 675 16:29:33 -879.848312 2.6438 BFGS: 676 16:29:33 -879.892907 2.6691 BFGS: 677 16:29:33 -879.960777 2.9303 BFGS: 678 16:29:33 -880.023434 2.9625 BFGS: 679 16:29:33 -880.083424 3.0213 BFGS: 680 16:29:34 -880.141896 2.9874 BFGS: 681 16:29:34 -880.197443 2.9476 BFGS: 682 16:29:34 -880.250296 2.8625 BFGS: 683 16:29:34 -880.300110 2.7690 BFGS: 684 16:29:34 -880.347077 2.6488 BFGS: 685 16:29:34 -880.391133 2.5214 BFGS: 686 16:29:34 -880.432355 2.3756 BFGS: 687 16:29:34 -880.470505 2.2287 BFGS: 688 16:29:34 -880.505291 2.0782 BFGS: 689 16:29:34 -880.536743 1.9169 BFGS: 690 16:29:34 -880.564252 1.7654 BFGS: 691 16:29:34 -880.587854 1.6063 BFGS: 692 16:29:34 -880.606979 1.4670 BFGS: 693 16:29:34 -880.621607 1.3684 BFGS: 694 16:29:34 -880.632092 1.5327 BFGS: 695 16:29:34 -880.638894 1.5938 BFGS: 696 16:29:34 -880.654571 1.6858 BFGS: 697 16:29:34 -880.677651 1.6733 BFGS: 698 16:29:34 -880.713914 1.6226 BFGS: 699 16:29:34 -880.769042 1.4399 BFGS: 700 16:29:34 -880.866901 1.3947 BFGS: 701 16:29:34 -881.006364 1.1908 BFGS: 702 16:29:34 -881.070493 1.1193 BFGS: 703 16:29:34 -881.122371 1.0126 BFGS: 704 16:29:35 -881.167216 0.8762 BFGS: 705 16:29:35 -881.205590 0.7242 BFGS: 706 16:29:35 -881.237209 0.5529 BFGS: 707 16:29:35 -881.261090 0.3645 BFGS: 708 16:29:35 -881.275954 0.1910 BFGS: 709 16:29:35 -881.280207 0.1830 BFGS: 710 16:29:35 -881.280708 0.1810 BFGS: 711 16:29:35 -881.281313 0.1721 BFGS: 712 16:29:35 -881.281375 0.1662 BFGS: 713 16:29:36 -881.281413 0.1651 BFGS: 714 16:29:36 -881.281442 0.1645 BFGS: 715 16:29:36 -881.281497 0.1665 BFGS: 716 16:29:36 -881.281562 0.1687 BFGS: 717 16:29:36 -881.281701 0.1723 BFGS: 718 16:29:36 -881.281962 0.1715 BFGS: 719 16:29:36 -881.282423 0.1593 BFGS: 720 16:29:36 -881.283194 0.1211 BFGS: 721 16:29:36 -881.283920 0.0915 BFGS: 722 16:29:37 -881.284330 0.0496 BFGS: 723 16:29:37 -881.284432 0.0181 BFGS: 724 16:29:37 -881.284453 0.0070 BFGS: 725 16:29:37 -881.284457 0.0026 BFGS: 726 16:29:37 -881.284458 0.0012 BFGS: 727 16:29:37 -881.284458 0.0005 BFGS: 728 16:29:37 -881.284458 0.0001 BFGS: 729 16:29:37 -881.284458 0.0001 BFGS: 730 16:29:37 -881.284458 0.0000 BFGS: 731 16:29:38 -881.284458 0.0000 BFGS: 732 16:29:38 -881.284458 0.0000 BFGS: 733 16:29:38 -881.284458 0.0000 BFGS: 734 16:29:38 -881.284458 0.0000 BFGS: 735 16:29:38 -881.284458 0.0000 BFGS: 736 16:29:38 -881.284458 0.0000 BFGS: 737 16:29:38 -881.284458 0.0000 BFGS: 738 16:29:38 -881.284458 0.0000 BFGS: 739 16:29:38 -881.284458 0.0000 Minimization converged after 739 steps. Maximum force component: 1.2697354761690387e-08 eV/Angstrom Maximum stress component: 6.108764340386547e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.14468239 0.87680174 0.96063522] [0.85531761 0.37680174 0.53936478] [0.85531761 0.12319826 0.03936478] [0.14468239 0.62319826 0.46063522] [0.23031761 0.12319826 0.78936478] [0.76968239 0.62319826 0.71063522] [0.76968239 0.87680174 0.21063522] [0.23031761 0.37680174 0.28936478] [0.89468239 0.62319826 0.96063522] [0.10531761 0.12319826 0.53936478] [0.10531761 0.37680174 0.03936478] [0.89468239 0.87680174 0.46063522] [0.73031761 0.37680174 0.28936478] [0.26968239 0.87680174 0.21063522] [0.26968239 0.62319826 0.71063522] [0.73031761 0.12319826 0.78936478] [0.35531761 0.37680174 0.53936478] [0.64468239 0.87680174 0.96063522] [0.64468239 0.62319826 0.46063522] [0.35531761 0.12319826 0.03936478] [0.01968239 0.62319826 0.21063522] [0.98031761 0.12319826 0.28936478] [0.98031761 0.37680174 0.78936478] [0.01968239 0.87680174 0.71063522] [0.51968239 0.62319826 0.21063522] [0.48031761 0.12319826 0.28936478] [0.48031761 0.37680174 0.78936478] [0.51968239 0.87680174 0.71063522] [0.39468239 0.62319826 0.96063522] [0.60531761 0.12319826 0.53936478] [0.60531761 0.37680174 0.03936478] [0.39468239 0.87680174 0.46063522]] cellpar = Cell([[4.706751181446287, -6.215295188598713e-17, 0.6343527262955415], [-3.032488552503037e-17, 7.745681219942268, -2.348086356929225e-17], [1.2933376047873086, -3.0689473586150085e-17, 8.182414164795201]]) forces = [[-2.83365597e-09 -1.68473309e-09 1.42838741e-09] [ 2.83365597e-09 -1.68473309e-09 -1.42838741e-09] [ 2.83365597e-09 1.68473309e-09 -1.42838741e-09] [-2.83365597e-09 1.68473309e-09 1.42838741e-09] [-1.26973548e-08 -2.89271518e-09 -3.98882249e-09] [ 1.26973548e-08 -2.89271518e-09 3.98882249e-09] [ 1.26973548e-08 2.89271518e-09 3.98882249e-09] [-1.26973548e-08 2.89271518e-09 -3.98882249e-09] [-8.37434558e-09 4.31084942e-09 -6.46558564e-09] [ 8.37434558e-09 4.31084942e-09 6.46558564e-09] [ 8.37434558e-09 -4.31084942e-09 6.46558564e-09] [-8.37434558e-09 -4.31084942e-09 -6.46558564e-09] [ 3.61244571e-09 -2.04567459e-10 1.90501346e-09] [-3.61244571e-09 -2.04567459e-10 -1.90501346e-09] [-3.61244571e-09 2.04567459e-10 -1.90501346e-09] [ 3.61244571e-09 2.04567459e-10 1.90501346e-09] [-4.74674593e-09 -1.33335715e-09 2.48854631e-09] [ 4.74674593e-09 -1.33335715e-09 -2.48854631e-09] [ 4.74674593e-09 1.33335715e-09 -2.48854631e-09] [-4.74674593e-09 1.33335715e-09 2.48854631e-09] [-7.81980838e-09 1.38463820e-09 -4.88536763e-09] [ 7.81980838e-09 1.38463820e-09 4.88536763e-09] [ 7.81980838e-09 -1.38463820e-09 4.88536763e-09] [-7.81980838e-09 -1.38463820e-09 -4.88536763e-09] [ 2.22988052e-09 -4.89627094e-09 2.06184796e-09] [-2.22988052e-09 -4.89627094e-09 -2.06184796e-09] [-2.22988052e-09 4.89627094e-09 -2.06184796e-09] [ 2.22988052e-09 4.89627094e-09 2.06184796e-09] [ 2.91262679e-09 -3.85683788e-10 8.40352203e-09] [-2.91262679e-09 -3.85683788e-10 -8.40352203e-09] [-2.91262679e-09 3.85683788e-10 -8.40352203e-09] [ 2.91262679e-09 3.85683788e-10 8.40352203e-09]] stress = [ 1.39616623e-10 6.10876434e-10 8.10562150e-12 1.35781057e-25 -9.84826800e-11 -5.90533425e-27] energy per atom = -27.540139300751086 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [2, 3] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP32_14_8e, while relaxed is A_oC8_64_f. Skipping parameter set 2. Prototype label changed during relaxation: test template prototype is A_mP32_14_8e, while relaxed is A_oC8_64_f. Skipping parameter set 3. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1