element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP52_156_9a9b8c_9a9b8c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44', 'z45', 'z46', 'z47', 'z48', 'z49', 'z50', 'z51', 'z52'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['3.7975', '21.249954', '0.79805087', '0.10575923', '0.68270554', '0.22114291', '0.87497173', '0.95191522', '0.33652764', '0.56729968', '0.45191495', '0.53846562', '0.65385804', '0.76923864', '0.076930582', '0.42308802', '0.84615541', '0.19231377', '0.92308586', '0.30770602', '0.64420159', '0.99035653', '0.83655334', '0.72114311', '0.52883833', '0.41345353', '0.29806858', '0.18268241', '0.067297286', '0.96154707', '0.61539136', '0.69231306', '0.50000796', '0.80770397', '0.38462262', '0.15385919', '0.038468951', '0.26924561', '0.91347748', '0.028860691', '0.14422141', '0.25960709', '0.3749892', '0.49037611', '0.60576005', '0.75960864', '0.5769283', '0.73077164', '9.4069655e-06', '0.46155482', '0.11540101', '0.8846164', '0.3461579', '0.23077565'] Parameter values for parameter set 1: ['3.7976', '21.24505', '0.067305997', '0.75963896', '0.64423983', '0.87500885', '0.9903544', '0.52885814', '0.41349468', '0.29809705', '0.18267992', '0.38462009', '0.26922826', '0.49999261', '0.15382827', '0.038465277', '0.61539356', '0.73078694', '0.84616331', '0.96152464', '0.7211481', '0.79807267', '0.02885871', '0.25959463', '0.91347387', '0.33653559', '0.5673062', '0.49035501', '0.14421638', '0.46153143', '0.53845904', '0.30770061', '0.23077818', '0.69230714', '0.11539586', '0.76923235', '0.99999279', '0.88461377', '0.22117042', '0.10577137', '0.68267829', '0.3749868', '0.45191593', '0.95191902', '0.60575167', '0.83653603', '0.42308897', '0.34616002', '0.57691927', '0.65383017', '0.19231372', '0.076922154', '0.80769599', '0.92308704'] Parameter values for parameter set 2: ['3.7975', '21.251903', '0.028835443', '0.1442233', '0.25963258', '0.95189266', '0.3749907', '0.8365298', '0.75958658', '0.52881558', '0.60575735', '0.23077395', '0.3461563', '0.11539961', '0.50000398', '1.1072574e-05', '0.57693056', '0.73076864', '0.80770887', '0.92308404', '0.64419963', '0.72114328', '0.49037287', '0.10576038', '0.8749913', '0.41343287', '0.99039798', '0.29806902', '0.22112383', '0.96155298', '0.3846178', '0.46155187', '0.84615665', '0.61539267', '0.69231242', '0.19230805', '0.076931316', '0.26924565', '0.79809473', '0.067298222', '0.18268497', '0.33652954', '0.45193867', '0.56732212', '0.68270755', '0.9134545', '0.65385822', '0.53846793', '0.76924418', '0.038466285', '0.42308984', '0.88461924', '0.15385734', '0.30770509'] Parameter values for parameter set 3: ['3.7975', '21.251534', '0.028835668', '0.14422163', '0.25963231', '0.95189324', '0.37499268', '0.79806851', '0.72112098', '0.52881677', '0.60575738', '0.23077476', '0.34615571', '0.11540095', '0.50000282', '1.0358196e-05', '0.57693163', '0.69230339', '0.76924783', '0.92308362', '0.49037518', '0.7596329', '0.10575893', '0.87501533', '0.41343502', '0.64422107', '0.99039918', '0.29806933', '0.22112218', '0.84615939', '0.96155162', '0.38461646', '0.46155047', '0.61539642', '0.73077736', '0.19230859', '0.076931313', '0.26924619', '0.83650718', '0.067297487', '0.18268336', '0.33653072', '0.45194166', '0.56732297', '0.68268243', '0.91345333', '0.65385711', '0.5384672', '0.038465706', '0.8077005', '0.42308835', '0.88462115', '0.1538586', '0.30770507'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.33333333 0.66666667 0.79805087] [0.33333333 0.66666667 0.10575923] [0.33333333 0.66666667 0.68270554] [0.33333333 0.66666667 0.22114291] [0.33333333 0.66666667 0.87497173] [0.33333333 0.66666667 0.95191522] [0.33333333 0.66666667 0.33652764] [0.33333333 0.66666667 0.56729968] [0.33333333 0.66666667 0.45191495] [0. 0. 0.64420159] [0. 0. 0.99035653] [0. 0. 0.83655334] [0. 0. 0.72114311] [0. 0. 0.52883833] [0. 0. 0.41345353] [0. 0. 0.29806858] [0. 0. 0.18268241] [0. 0. 0.06729729] [0.66666667 0.33333333 0.91347748] [0.66666667 0.33333333 0.02886069] [0.66666667 0.33333333 0.14422141] [0.66666667 0.33333333 0.25960709] [0.66666667 0.33333333 0.3749892 ] [0.66666667 0.33333333 0.49037611] [0.66666667 0.33333333 0.60576005] [0.66666667 0.33333333 0.75960864] [0.33333333 0.66666667 0.53846562] [0.33333333 0.66666667 0.65385804] [0.33333333 0.66666667 0.76923864] [0.33333333 0.66666667 0.07693058] [0.33333333 0.66666667 0.42308802] [0.33333333 0.66666667 0.84615541] [0.33333333 0.66666667 0.19231377] [0.33333333 0.66666667 0.92308586] [0.33333333 0.66666667 0.30770602] [0. 0. 0.96154707] [0. 0. 0.61539136] [0. 0. 0.69231306] [0. 0. 0.50000796] [0. 0. 0.80770397] [0. 0. 0.38462262] [0. 0. 0.15385919] [0. 0. 0.03846895] [0. 0. 0.26924561] [0.66666667 0.33333333 0.5769283 ] [0.66666667 0.33333333 0.73077164] [0.66666667 0.33333333 0. ] [0.66666667 0.33333333 0.46155482] [0.66666667 0.33333333 0.11540101] [0.66666667 0.33333333 0.8846164 ] [0.66666667 0.33333333 0.3461579 ] [0.66666667 0.33333333 0.23077565]] spacegroup = 156 cell = [[3.7975, 0, 0], [-1.89875, 3.2887314708714, 0], [0, 0, 80.6967]] ========================================= Step Time Energy fmax BFGS: 0 15:38:00 -151.091931 3.219928 BFGS: 1 15:38:01 -151.533452 3.210926 BFGS: 2 15:38:02 -152.011729 3.200510 BFGS: 3 15:38:02 -152.488257 3.189479 BFGS: 4 15:38:02 -152.962986 3.177859 BFGS: 5 15:38:03 -153.435855 3.165663 BFGS: 6 15:38:03 -153.906799 3.152898 BFGS: 7 15:38:03 -154.375748 3.139569 BFGS: 8 15:38:04 -154.842627 3.125673 BFGS: 9 15:38:04 -155.307357 3.111207 BFGS: 10 15:38:05 -155.769858 3.096166 BFGS: 11 15:38:06 -156.230047 3.080540 BFGS: 12 15:38:06 -156.687837 3.064323 BFGS: 13 15:38:06 -157.143141 3.047504 BFGS: 14 15:38:06 -157.595869 3.030073 BFGS: 15 15:38:07 -158.045930 3.012018 BFGS: 16 15:38:07 -158.494370 2.997822 BFGS: 17 15:38:07 -158.943498 2.995118 BFGS: 18 15:38:07 -159.388922 2.976243 BFGS: 19 15:38:07 -159.831262 2.955698 BFGS: 20 15:38:07 -160.270523 2.936056 BFGS: 21 15:38:08 -160.706524 2.914523 BFGS: 22 15:38:08 -161.139156 2.892022 BFGS: 23 15:38:09 -161.568332 2.868757 BFGS: 24 15:38:09 -161.993946 2.844729 BFGS: 25 15:38:09 -162.415891 2.819934 BFGS: 26 15:38:09 -162.834055 2.794365 BFGS: 27 15:38:10 -163.248324 2.768010 BFGS: 28 15:38:10 -163.658582 2.740857 BFGS: 29 15:38:10 -164.064707 2.712892 BFGS: 30 15:38:10 -164.466578 2.684100 BFGS: 31 15:38:10 -164.864071 2.654466 BFGS: 32 15:38:10 -165.257059 2.623975 BFGS: 33 15:38:10 -165.645411 2.592610 BFGS: 34 15:38:11 -166.028997 2.560355 BFGS: 35 15:38:11 -166.407682 2.527193 BFGS: 36 15:38:11 -166.781329 2.493107 BFGS: 37 15:38:11 -167.149798 2.458081 BFGS: 38 15:38:11 -167.512948 2.422095 BFGS: 39 15:38:11 -167.870634 2.385133 BFGS: 40 15:38:11 -168.222723 2.347430 BFGS: 41 15:38:11 -168.569056 2.308462 BFGS: 42 15:38:12 -168.909475 2.268462 BFGS: 43 15:38:12 -169.243823 2.227410 BFGS: 44 15:38:12 -169.571942 2.185288 BFGS: 45 15:38:12 -169.893671 2.142075 BFGS: 46 15:38:12 -170.208845 2.097751 BFGS: 47 15:38:12 -170.517296 2.052296 BFGS: 48 15:38:12 -170.818854 2.005688 BFGS: 49 15:38:12 -171.113344 1.957907 BFGS: 50 15:38:13 -171.400590 1.908931 BFGS: 51 15:38:13 -171.680412 1.858738 BFGS: 52 15:38:13 -171.952626 1.807307 BFGS: 53 15:38:13 -172.217059 1.755099 BFGS: 54 15:38:13 -172.473615 1.701669 BFGS: 55 15:38:14 -172.722023 1.646466 BFGS: 56 15:38:14 -172.962051 1.589881 BFGS: 57 15:38:14 -173.193502 1.531928 BFGS: 58 15:38:14 -173.416173 1.472591 BFGS: 59 15:38:14 -173.629858 1.411850 BFGS: 60 15:38:14 -173.834345 1.349681 BFGS: 61 15:38:14 -174.029418 1.286057 BFGS: 62 15:38:14 -174.214860 1.220955 BFGS: 63 15:38:14 -174.390447 1.154349 BFGS: 64 15:38:14 -174.555955 1.086212 BFGS: 65 15:38:15 -174.711153 1.016518 BFGS: 66 15:38:15 -174.855807 0.945242 BFGS: 67 15:38:15 -174.989681 0.872358 BFGS: 68 15:38:15 -175.112534 0.797847 BFGS: 69 15:38:15 -175.224177 0.722093 BFGS: 70 15:38:15 -175.324363 0.644347 BFGS: 71 15:38:15 -175.412787 0.564840 BFGS: 72 15:38:15 -175.489193 0.483534 BFGS: 73 15:38:16 -175.553324 0.400478 BFGS: 74 15:38:16 -175.604925 0.315657 BFGS: 75 15:38:16 -175.643737 0.229066 BFGS: 76 15:38:16 -175.669510 0.140723 BFGS: 77 15:38:16 -175.682006 0.050715 BFGS: 78 15:38:16 -175.683255 0.011118 BFGS: 79 15:38:16 -175.683262 0.011691 BFGS: 80 15:38:16 -175.683417 0.020421 BFGS: 81 15:38:16 -175.683531 0.024141 BFGS: 82 15:38:16 -175.683643 0.024483 BFGS: 83 15:38:16 -175.683717 0.022807 BFGS: 84 15:38:16 -175.683853 0.021114 BFGS: 85 15:38:16 -175.684257 0.037942 BFGS: 86 15:38:17 -175.685103 0.065660 BFGS: 87 15:38:17 -175.685864 0.094445 BFGS: 88 15:38:17 -175.686653 0.123366 BFGS: 89 15:38:17 -175.687557 0.152957 BFGS: 90 15:38:17 -175.688674 0.182935 BFGS: 91 15:38:17 -175.690072 0.213114 BFGS: 92 15:38:17 -175.691835 0.243128 BFGS: 93 15:38:17 -175.694104 0.272907 BFGS: 94 15:38:17 -175.697020 0.302342 BFGS: 95 15:38:17 -175.700770 0.331113 BFGS: 96 15:38:17 -175.705589 0.359698 BFGS: 97 15:38:18 -175.711601 0.387931 BFGS: 98 15:38:18 -175.719010 0.415535 BFGS: 99 15:38:18 -175.728066 0.443006 BFGS: 100 15:38:18 -175.738973 0.469984 BFGS: 101 15:38:18 -175.752006 0.496467 BFGS: 102 15:38:18 -175.767467 0.522135 BFGS: 103 15:38:19 -175.785686 0.547562 BFGS: 104 15:38:19 -175.807068 0.572127 BFGS: 105 15:38:19 -175.832072 0.596175 BFGS: 106 15:38:19 -175.861127 0.618824 BFGS: 107 15:38:19 -175.894759 0.641278 BFGS: 108 15:38:19 -175.933655 0.662776 BFGS: 109 15:38:19 -175.978592 0.683279 BFGS: 110 15:38:19 -176.030576 0.702718 BFGS: 111 15:38:19 -176.090918 0.720119 BFGS: 112 15:38:19 -176.162023 0.736834 BFGS: 113 15:38:19 -176.245476 0.751996 BFGS: 114 15:38:19 -176.344873 0.765377 BFGS: 115 15:38:19 -176.465830 0.832111 BFGS: 116 15:38:19 -176.617924 1.091601 BFGS: 117 15:38:19 -176.819310 1.466147 BFGS: 118 15:38:19 -177.107151 2.035133 BFGS: 119 15:38:19 -177.522834 2.864231 BFGS: 120 15:38:19 -178.010216 3.778014 BFGS: 121 15:38:20 -178.570840 4.708988 BFGS: 122 15:38:20 -179.201668 5.590008 BFGS: 123 15:38:20 -179.893360 6.368303 BFGS: 124 15:38:20 -180.633175 7.003915 BFGS: 125 15:38:20 -181.407900 7.489722 BFGS: 126 15:38:20 -182.205635 7.835986 BFGS: 127 15:38:20 -183.016332 8.055621 BFGS: 128 15:38:20 -183.832565 8.176857 BFGS: 129 15:38:20 -184.648280 8.197455 BFGS: 130 15:38:20 -185.459605 8.116839 BFGS: 131 15:38:20 -186.263269 7.931584 BFGS: 132 15:38:20 -187.054648 7.633934 BFGS: 133 15:38:20 -187.832187 7.222316 BFGS: 134 15:38:20 -188.595052 6.695383 BFGS: 135 15:38:20 -189.343258 6.054060 BFGS: 136 15:38:20 -190.076364 5.303753 BFGS: 137 15:38:20 -190.793697 4.603806 BFGS: 138 15:38:20 -191.476661 4.983074 BFGS: 139 15:38:20 -192.069055 5.351216 BFGS: 140 15:38:21 -192.591406 5.709961 BFGS: 141 15:38:21 -193.062329 6.060995 BFGS: 142 15:38:21 -193.441598 6.351044 BFGS: 143 15:38:21 -193.759234 6.576349 BFGS: 144 15:38:21 -194.055908 6.753860 BFGS: 145 15:38:21 -194.345903 6.888101 BFGS: 146 15:38:21 -194.614468 6.977195 BFGS: 147 15:38:21 -194.877641 7.034275 BFGS: 148 15:38:21 -195.143453 7.065179 BFGS: 149 15:38:21 -195.426148 7.071871 BFGS: 150 15:38:21 -195.741185 7.056407 BFGS: 151 15:38:21 -196.113899 7.019199 BFGS: 152 15:38:21 -196.584127 6.958818 BFGS: 153 15:38:21 -197.132049 6.884427 BFGS: 154 15:38:21 -197.705895 6.810217 BFGS: 155 15:38:21 -198.306171 6.747823 BFGS: 156 15:38:21 -198.930783 6.679240 BFGS: 157 15:38:21 -199.574934 6.611702 BFGS: 158 15:38:21 -200.231311 6.544800 BFGS: 159 15:38:21 -200.893218 6.485972 BFGS: 160 15:38:21 -201.555210 6.544074 BFGS: 161 15:38:21 -202.212541 6.721581 BFGS: 162 15:38:21 -202.860435 6.840785 BFGS: 163 15:38:21 -203.489923 6.916603 BFGS: 164 15:38:21 -204.117825 6.914825 BFGS: 165 15:38:21 -204.747885 6.834644 BFGS: 166 15:38:21 -205.382090 6.665536 BFGS: 167 15:38:21 -206.022565 6.401429 BFGS: 168 15:38:21 -206.671627 6.042314 BFGS: 169 15:38:22 -207.332790 5.813869 BFGS: 170 15:38:22 -207.880373 5.727078 BFGS: 171 15:38:22 -208.315263 5.656672 BFGS: 172 15:38:22 -208.677988 5.601147 BFGS: 173 15:38:22 -208.993424 5.552267 BFGS: 174 15:38:22 -209.277051 5.510053 BFGS: 175 15:38:22 -209.538518 5.472846 BFGS: 176 15:38:22 -209.784313 5.439376 BFGS: 177 15:38:22 -210.018976 5.408680 BFGS: 178 15:38:22 -210.245913 5.379988 BFGS: 179 15:38:22 -210.468273 5.352307 BFGS: 180 15:38:22 -210.690433 5.323924 BFGS: 181 15:38:22 -210.913471 5.295177 BFGS: 182 15:38:23 -211.138158 5.264770 BFGS: 183 15:38:23 -211.365186 5.233122 BFGS: 184 15:38:23 -211.594991 5.200139 BFGS: 185 15:38:23 -211.828313 5.165591 BFGS: 186 15:38:23 -212.065655 5.129392 BFGS: 187 15:38:23 -212.307746 5.091373 BFGS: 188 15:38:23 -212.555339 5.051480 BFGS: 189 15:38:23 -212.809263 5.009345 BFGS: 190 15:38:23 -213.070534 4.964734 BFGS: 191 15:38:23 -213.340206 4.917610 BFGS: 192 15:38:23 -213.619557 4.867769 BFGS: 193 15:38:23 -213.910308 4.822241 BFGS: 194 15:38:23 -214.214967 4.766143 BFGS: 195 15:38:23 -214.535126 4.706820 BFGS: 196 15:38:24 -214.874428 4.644049 BFGS: 197 15:38:24 -215.237138 4.578007 BFGS: 198 15:38:24 -215.629951 4.508745 BFGS: 199 15:38:24 -216.063254 4.436405 BFGS: 200 15:38:24 -216.553885 4.361201 BFGS: 201 15:38:24 -217.128981 4.283332 BFGS: 202 15:38:24 -217.823771 4.202796 BFGS: 203 15:38:24 -218.671716 4.424208 BFGS: 204 15:38:24 -219.545894 4.944386 BFGS: 205 15:38:24 -220.458585 5.380958 BFGS: 206 15:38:24 -221.416575 5.735702 BFGS: 207 15:38:24 -222.424495 6.015257 BFGS: 208 15:38:24 -223.485663 6.219498 BFGS: 209 15:38:24 -224.603485 6.352500 BFGS: 210 15:38:24 -225.782688 6.421630 BFGS: 211 15:38:25 -227.022894 6.425713 BFGS: 212 15:38:25 -228.193026 6.380253 BFGS: 213 15:38:25 -229.297901 6.305753 BFGS: 214 15:38:25 -230.346666 6.220216 BFGS: 215 15:38:25 -231.367505 6.149862 BFGS: 216 15:38:25 -232.426644 6.058828 BFGS: 217 15:38:25 -233.625274 5.956274 BFGS: 218 15:38:25 -234.922522 5.742607 BFGS: 219 15:38:25 -236.270873 5.426749 BFGS: 220 15:38:25 -237.648566 5.014810 BFGS: 221 15:38:25 -238.858107 4.612704 BFGS: 222 15:38:25 -239.890270 4.803842 BFGS: 223 15:38:25 -240.785854 4.977670 BFGS: 224 15:38:25 -241.583802 5.135309 BFGS: 225 15:38:25 -242.311267 5.277984 BFGS: 226 15:38:25 -242.985075 5.405942 BFGS: 227 15:38:26 -243.624141 5.522564 BFGS: 228 15:38:26 -244.238275 5.628397 BFGS: 229 15:38:26 -244.836297 5.723995 BFGS: 230 15:38:26 -245.422253 5.808783 BFGS: 231 15:38:26 -246.008385 5.884056 BFGS: 232 15:38:26 -246.600849 5.949036 BFGS: 233 15:38:26 -247.208024 6.002452 BFGS: 234 15:38:26 -247.839242 6.056695 BFGS: 235 15:38:26 -248.499398 6.077917 BFGS: 236 15:38:26 -249.208780 6.074439 BFGS: 237 15:38:26 -249.990150 6.034147 BFGS: 238 15:38:26 -250.879593 5.933769 BFGS: 239 15:38:26 -251.788479 5.760546 BFGS: 240 15:38:26 -252.637247 5.523791 BFGS: 241 15:38:26 -253.442773 5.227279 BFGS: 242 15:38:27 -254.224580 4.876352 BFGS: 243 15:38:27 -254.995791 4.479604 BFGS: 244 15:38:27 -255.763789 4.043600 BFGS: 245 15:38:27 -256.535667 3.579514 BFGS: 246 15:38:27 -257.317605 3.451343 BFGS: 247 15:38:27 -258.115232 3.464242 BFGS: 248 15:38:27 -258.929966 3.697181 BFGS: 249 15:38:27 -259.762651 4.232192 BFGS: 250 15:38:27 -260.609192 4.749315 BFGS: 251 15:38:27 -261.466195 5.217156 BFGS: 252 15:38:27 -262.328508 5.623701 BFGS: 253 15:38:27 -263.194237 5.940560 BFGS: 254 15:38:27 -264.061343 6.171666 BFGS: 255 15:38:27 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9786 15:52:12 -549.764791 2.223351 BFGS: 9787 15:52:12 -549.764872 2.223242 BFGS: 9788 15:52:12 -549.764953 2.223132 BFGS: 9789 15:52:12 -549.765034 2.223023 BFGS: 9790 15:52:12 -549.765115 2.222912 BFGS: 9791 15:52:12 -549.765196 2.222802 BFGS: 9792 15:52:12 -549.765278 2.222691 BFGS: 9793 15:52:12 -549.765359 2.222581 BFGS: 9794 15:52:12 -549.765440 2.222469 BFGS: 9795 15:52:13 -549.765521 2.222358 BFGS: 9796 15:52:13 -549.765602 2.222247 BFGS: 9797 15:52:13 -549.765683 2.222136 BFGS: 9798 15:52:13 -549.765764 2.222025 BFGS: 9799 15:52:13 -549.765845 2.221914 BFGS: 9800 15:52:13 -549.765927 2.221802 BFGS: 9801 15:52:13 -549.766008 2.221692 BFGS: 9802 15:52:13 -549.766089 2.221582 BFGS: 9803 15:52:13 -549.766170 2.221473 BFGS: 9804 15:52:13 -549.766251 2.221363 BFGS: 9805 15:52:13 -549.766332 2.221253 BFGS: 9806 15:52:14 -549.766413 2.221142 BFGS: 9807 15:52:14 -549.766494 2.221030 BFGS: 9808 15:52:14 -549.766576 2.220920 BFGS: 9809 15:52:14 -549.766657 2.220809 BFGS: 9810 15:52:14 -549.766738 2.220699 BFGS: 9811 15:52:14 -549.766819 2.220589 BFGS: 9812 15:52:14 -549.766900 2.220480 BFGS: 9813 15:52:14 -549.766981 2.220370 BFGS: 9814 15:52:14 -549.767062 2.220260 BFGS: 9815 15:52:14 -549.767143 2.220148 BFGS: 9816 15:52:14 -549.767224 2.220037 BFGS: 9817 15:52:15 -549.767306 2.219927 BFGS: 9818 15:52:15 -549.767387 2.219816 BFGS: 9819 15:52:15 -549.767468 2.219705 BFGS: 9820 15:52:15 -549.767549 2.219593 BFGS: 9821 15:52:15 -549.767630 2.219481 BFGS: 9822 15:52:15 -549.767711 2.219370 BFGS: 9823 15:52:15 -549.767792 2.219259 BFGS: 9824 15:52:15 -549.767873 2.219149 BFGS: 9825 15:52:15 -549.767954 2.219039 BFGS: 9826 15:52:15 -549.768035 2.218930 BFGS: 9827 15:52:15 -549.768116 2.218821 BFGS: 9828 15:52:16 -549.768198 2.218710 BFGS: 9829 15:52:16 -549.768279 2.218599 BFGS: 9830 15:52:16 -549.768360 2.218487 BFGS: 9831 15:52:16 -549.768441 2.218376 BFGS: 9832 15:52:16 -549.768522 2.218267 BFGS: 9833 15:52:16 -549.768603 2.218156 BFGS: 9834 15:52:16 -549.768684 2.218044 BFGS: 9835 15:52:16 -549.768765 2.217933 BFGS: 9836 15:52:16 -549.768846 2.217823 BFGS: 9837 15:52:16 -549.768927 2.217712 BFGS: 9838 15:52:16 -549.769008 2.217603 BFGS: 9839 15:52:17 -549.769089 2.217493 BFGS: 9840 15:52:17 -549.769170 2.217384 BFGS: 9841 15:52:17 -549.769251 2.217275 BFGS: 9842 15:52:17 -549.769332 2.217163 BFGS: 9843 15:52:17 -549.769413 2.217053 BFGS: 9844 15:52:17 -549.769494 2.216944 BFGS: 9845 15:52:17 -549.769575 2.216832 BFGS: 9846 15:52:17 -549.769656 2.216721 BFGS: 9847 15:52:17 -549.769737 2.216610 BFGS: 9848 15:52:17 -549.769819 2.216499 BFGS: 9849 15:52:18 -549.769900 2.216387 BFGS: 9850 15:52:18 -549.769981 2.216276 BFGS: 9851 15:52:18 -549.770062 2.216166 BFGS: 9852 15:52:18 -549.770143 2.216054 BFGS: 9853 15:52:18 -549.770224 2.215945 BFGS: 9854 15:52:18 -549.770305 2.215834 BFGS: 9855 15:52:18 -549.770386 2.215724 BFGS: 9856 15:52:18 -549.770467 2.215614 BFGS: 9857 15:52:18 -549.770548 2.215502 BFGS: 9858 15:52:18 -549.770629 2.215391 BFGS: 9859 15:52:18 -549.770710 2.215281 BFGS: 9860 15:52:19 -549.770791 2.215168 BFGS: 9861 15:52:19 -549.770872 2.215057 BFGS: 9862 15:52:19 -549.770953 2.214946 BFGS: 9863 15:52:19 -549.771034 2.214836 BFGS: 9864 15:52:19 -549.771115 2.214725 BFGS: 9865 15:52:19 -549.771196 2.214614 BFGS: 9866 15:52:19 -549.771277 2.214502 BFGS: 9867 15:52:19 -549.771358 2.214391 BFGS: 9868 15:52:19 -549.771439 2.214279 BFGS: 9869 15:52:19 -549.771520 2.214166 BFGS: 9870 15:52:19 -549.771601 2.214053 BFGS: 9871 15:52:20 -549.771682 2.213941 BFGS: 9872 15:52:20 -549.771763 2.213829 BFGS: 9873 15:52:20 -549.771844 2.213717 BFGS: 9874 15:52:20 -549.771925 2.213605 BFGS: 9875 15:52:20 -549.772006 2.213494 BFGS: 9876 15:52:20 -549.772087 2.213384 BFGS: 9877 15:52:20 -549.772168 2.213272 BFGS: 9878 15:52:20 -549.772249 2.213159 BFGS: 9879 15:52:20 -549.772330 2.213047 BFGS: 9880 15:52:20 -549.772411 2.212935 BFGS: 9881 15:52:20 -549.772492 2.212825 BFGS: 9882 15:52:21 -549.772573 2.212714 BFGS: 9883 15:52:21 -549.772654 2.212602 BFGS: 9884 15:52:21 -549.772735 2.212493 BFGS: 9885 15:52:21 -549.772816 2.212382 BFGS: 9886 15:52:21 -549.772896 2.212271 BFGS: 9887 15:52:21 -549.772977 2.212161 BFGS: 9888 15:52:21 -549.773058 2.212049 BFGS: 9889 15:52:21 -549.773139 2.211937 BFGS: 9890 15:52:21 -549.773220 2.211826 BFGS: 9891 15:52:21 -549.773301 2.211715 BFGS: 9892 15:52:21 -549.773382 2.211602 BFGS: 9893 15:52:22 -549.773463 2.211490 BFGS: 9894 15:52:22 -549.773544 2.211379 BFGS: 9895 15:52:22 -549.773625 2.211267 BFGS: 9896 15:52:22 -549.773706 2.211156 BFGS: 9897 15:52:22 -549.773787 2.211047 BFGS: 9898 15:52:22 -549.773868 2.210936 BFGS: 9899 15:52:22 -549.773949 2.210826 BFGS: 9900 15:52:22 -549.774030 2.210717 BFGS: 9901 15:52:22 -549.774111 2.210607 BFGS: 9902 15:52:22 -549.774192 2.210496 BFGS: 9903 15:52:22 -549.774273 2.210386 BFGS: 9904 15:52:23 -549.774354 2.210276 BFGS: 9905 15:52:23 -549.774435 2.210164 BFGS: 9906 15:52:23 -549.774516 2.210054 BFGS: 9907 15:52:23 -549.774596 2.209943 BFGS: 9908 15:52:23 -549.774677 2.209833 BFGS: 9909 15:52:23 -549.774758 2.209723 BFGS: 9910 15:52:23 -549.774839 2.209612 BFGS: 9911 15:52:23 -549.774920 2.209500 BFGS: 9912 15:52:23 -549.775001 2.209389 BFGS: 9913 15:52:23 -549.775082 2.209277 BFGS: 9914 15:52:23 -549.775163 2.209165 BFGS: 9915 15:52:24 -549.775244 2.209053 BFGS: 9916 15:52:24 -549.775325 2.208941 BFGS: 9917 15:52:24 -549.775406 2.208830 BFGS: 9918 15:52:24 -549.775487 2.208722 BFGS: 9919 15:52:24 -549.775567 2.208611 BFGS: 9920 15:52:24 -549.775648 2.208499 BFGS: 9921 15:52:24 -549.775729 2.208388 BFGS: 9922 15:52:24 -549.775810 2.208277 BFGS: 9923 15:52:24 -549.775891 2.208165 BFGS: 9924 15:52:24 -549.775972 2.208054 BFGS: 9925 15:52:25 -549.776053 2.207941 BFGS: 9926 15:52:25 -549.776134 2.207828 BFGS: 9927 15:52:25 -549.776215 2.207715 BFGS: 9928 15:52:25 -549.776296 2.207605 BFGS: 9929 15:52:25 -549.776376 2.207492 BFGS: 9930 15:52:25 -549.776457 2.207380 BFGS: 9931 15:52:25 -549.776538 2.207269 BFGS: 9932 15:52:25 -549.776619 2.207158 BFGS: 9933 15:52:25 -549.776700 2.207048 BFGS: 9934 15:52:25 -549.776781 2.206936 BFGS: 9935 15:52:25 -549.776862 2.206821 BFGS: 9936 15:52:26 -549.776943 2.206708 BFGS: 9937 15:52:26 -549.777024 2.206597 BFGS: 9938 15:52:26 -549.777104 2.206485 BFGS: 9939 15:52:26 -549.777185 2.206374 BFGS: 9940 15:52:26 -549.777266 2.206263 BFGS: 9941 15:52:26 -549.777347 2.206151 BFGS: 9942 15:52:26 -549.777428 2.206040 BFGS: 9943 15:52:26 -549.777509 2.205926 BFGS: 9944 15:52:26 -549.777590 2.205815 BFGS: 9945 15:52:26 -549.777671 2.205703 BFGS: 9946 15:52:26 -549.777751 2.205592 BFGS: 9947 15:52:27 -549.777832 2.205480 BFGS: 9948 15:52:27 -549.777913 2.205369 BFGS: 9949 15:52:27 -549.777994 2.205257 BFGS: 9950 15:52:27 -549.778075 2.205146 BFGS: 9951 15:52:27 -549.778156 2.205033 BFGS: 9952 15:52:27 -549.778237 2.204921 BFGS: 9953 15:52:27 -549.778317 2.204809 BFGS: 9954 15:52:27 -549.778398 2.204699 BFGS: 9955 15:52:27 -549.778479 2.204588 BFGS: 9956 15:52:27 -549.778560 2.204477 BFGS: 9957 15:52:27 -549.778641 2.204366 BFGS: 9958 15:52:28 -549.778722 2.204256 BFGS: 9959 15:52:28 -549.778803 2.204145 BFGS: 9960 15:52:28 -549.778883 2.204034 BFGS: 9961 15:52:28 -549.778964 2.203923 BFGS: 9962 15:52:28 -549.779045 2.203813 BFGS: 9963 15:52:28 -549.779126 2.203699 BFGS: 9964 15:52:28 -549.779207 2.203585 BFGS: 9965 15:52:28 -549.779288 2.203471 BFGS: 9966 15:52:28 -549.779369 2.203359 BFGS: 9967 15:52:28 -549.779449 2.203248 BFGS: 9968 15:52:28 -549.779530 2.203136 BFGS: 9969 15:52:29 -549.779611 2.203025 BFGS: 9970 15:52:29 -549.779692 2.202912 BFGS: 9971 15:52:29 -549.779773 2.202799 BFGS: 9972 15:52:29 -549.779854 2.202688 BFGS: 9973 15:52:29 -549.779934 2.202576 BFGS: 9974 15:52:29 -549.780015 2.202465 BFGS: 9975 15:52:29 -549.780096 2.202353 BFGS: 9976 15:52:29 -549.780177 2.202241 BFGS: 9977 15:52:29 -549.780258 2.202130 BFGS: 9978 15:52:29 -549.780339 2.202018 BFGS: 9979 15:52:29 -549.780419 2.201906 BFGS: 9980 15:52:30 -549.780500 2.201795 BFGS: 9981 15:52:30 -549.780581 2.201683 BFGS: 9982 15:52:30 -549.780662 2.201571 BFGS: 9983 15:52:30 -549.780743 2.201460 BFGS: 9984 15:52:30 -549.780824 2.201347 BFGS: 9985 15:52:30 -549.780904 2.201234 BFGS: 9986 15:52:30 -549.780985 2.201122 BFGS: 9987 15:52:30 -549.781066 2.201009 BFGS: 9988 15:52:30 -549.781147 2.200897 BFGS: 9989 15:52:30 -549.781228 2.200785 BFGS: 9990 15:52:31 -549.781308 2.200673 BFGS: 9991 15:52:31 -549.781389 2.200560 BFGS: 9992 15:52:31 -549.781470 2.200448 BFGS: 9993 15:52:31 -549.781551 2.200335 BFGS: 9994 15:52:31 -549.781632 2.200221 BFGS: 9995 15:52:31 -549.781712 2.200109 BFGS: 9996 15:52:31 -549.781793 2.199998 BFGS: 9997 15:52:31 -549.781874 2.199886 BFGS: 9998 15:52:31 -549.781955 2.199775 BFGS: 9999 15:52:31 -549.782036 2.199663 BFGS: 10000 15:52:31 -549.782116 2.199552 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.3339188118289265 eV/Angstrom Maximum stress component: 0.049132043732840525 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.33333330e-01 6.66666670e-01 1.97698955e-01] [3.33333330e-01 6.66666670e-01 5.07890183e-01] [3.33333330e-01 6.66666670e-01 9.91534688e-02] [3.33333330e-01 6.66666670e-01 6.12885176e-01] [3.33333330e-01 6.66666670e-01 3.00693812e-01] [3.33333330e-01 6.66666670e-01 4.03268354e-01] [3.33333330e-01 6.66666670e-01 7.17795335e-01] [3.33333330e-01 6.66666670e-01 9.91972071e-01] [3.33333330e-01 6.66666670e-01 8.86255300e-01] [9.99999997e-01 3.33333328e-09 1.76812171e-02] [9.99999997e-01 3.33333328e-09 3.89694418e-01] [9.99999997e-01 3.33333328e-09 2.81501917e-01] [9.99999997e-01 3.33333328e-09 1.20573601e-01] [9.99999997e-01 3.33333328e-09 9.14032533e-01] [9.99999997e-01 3.33333328e-09 8.10478992e-01] [9.99999997e-01 3.33333328e-09 7.04114930e-01] [9.99999997e-01 3.33333328e-09 5.99353134e-01] [9.99999997e-01 3.33333328e-09 4.95286221e-01] [6.66666663e-01 3.33333337e-01 3.74834300e-01] [6.66666663e-01 3.33333337e-01 4.79693972e-01] [6.66666663e-01 3.33333337e-01 5.83806234e-01] [6.66666663e-01 3.33333337e-01 6.88581010e-01] [6.66666663e-01 3.33333337e-01 7.92513245e-01] [6.66666663e-01 3.33333337e-01 9.00954661e-01] [6.66666663e-01 3.33333337e-01 6.35013163e-03] [6.66666663e-01 3.33333337e-01 1.77482188e-01] [3.33333330e-01 6.66666670e-01 9.37235643e-01] [3.33333330e-01 6.66666670e-01 4.44306255e-02] [3.33333330e-01 6.66666670e-01 1.48084330e-01] [3.33333330e-01 6.66666670e-01 4.56211618e-01] [3.33333330e-01 6.66666670e-01 8.28390122e-01] [3.33333330e-01 6.66666670e-01 2.49930949e-01] [3.33333330e-01 6.66666670e-01 5.61957039e-01] [3.33333330e-01 6.66666670e-01 3.52483337e-01] [3.33333330e-01 6.66666670e-01 6.66721324e-01] [9.99999997e-01 3.33333328e-09 3.36717199e-01] [9.99999997e-01 3.33333328e-09 9.67545540e-01] [9.99999997e-01 3.33333328e-09 6.84497195e-02] [9.99999997e-01 3.33333328e-09 8.63097926e-01] [9.99999997e-01 3.33333328e-09 2.22320118e-01] [9.99999997e-01 3.33333328e-09 7.58927973e-01] [9.99999997e-01 3.33333328e-09 5.46985719e-01] [9.99999997e-01 3.33333328e-09 4.42789402e-01] [9.99999997e-01 3.33333328e-09 6.51726135e-01] [6.66666663e-01 3.33333337e-01 9.53529882e-01] [6.66666663e-01 3.33333337e-01 8.19165764e-02] [6.66666663e-01 3.33333337e-01 4.25918930e-01] [6.66666663e-01 3.33333337e-01 8.46755961e-01] [6.66666663e-01 3.33333337e-01 5.30629218e-01] [6.66666663e-01 3.33333337e-01 3.18570896e-01] [6.66666663e-01 3.33333337e-01 7.39474281e-01] [6.66666663e-01 3.33333337e-01 6.34872223e-01]] cellpar = Cell([[3.407169522608639, -5.9990819216836414e-18, 2.2921254558953756e-16], [-1.7035847613043196, 2.9506953615803666, 2.6156578727914846e-14], [4.580202778558147e-15, 6.531326234304686e-13, 40.95521998690935]]) forces = [[ 2.62632542e-16 3.74511544e-14 2.34840553e+00] [-4.05864447e-18 -5.78758898e-16 -3.62915542e-02] [-4.84681244e-16 -6.91150912e-14 -4.33391881e+00] [ 1.09043875e-18 1.55495544e-16 9.75047637e-03] [-8.13585852e-17 -1.16016580e-14 -7.27491536e-01] [ 6.36207351e-18 9.07225719e-16 5.68883372e-02] [-4.33324661e-19 -6.17916906e-17 -3.87469894e-03] [-4.40032057e-17 -6.27481589e-15 -3.93467507e-01] [-1.81266415e-16 -2.58484208e-14 -1.62084655e+00] [ 4.38798929e-17 6.25723159e-15 3.92364869e-01] [-8.13020253e-17 -1.15935926e-14 -7.26985789e-01] [ 1.69473721e-16 2.41667938e-14 1.51539874e+00] [ 1.59701869e-16 2.27733368e-14 1.42802087e+00] [ 1.39509585e-16 1.98939361e-14 1.24746567e+00] [-8.50153385e-17 -1.21231076e-14 -7.60189463e-01] [-5.85558100e-18 -8.35000363e-16 -5.23593866e-02] [-2.09066701e-16 -2.98127156e-14 -1.86943093e+00] [-4.37284005e-16 -6.23562893e-14 -3.91010256e+00] [-1.99189127e-17 -2.84041828e-15 -1.78110771e-01] [ 9.24222128e-17 1.31793209e-14 8.26420191e-01] [ 3.15971355e-16 4.50572191e-14 2.82535010e+00] [ 1.60431178e-16 2.28773356e-14 1.43454220e+00] [ 7.88008704e-17 1.12369303e-14 7.04620982e-01] [-3.19998692e-16 -4.56315135e-14 -2.86136170e+00] [ 4.30125977e-17 6.13355612e-15 3.84609696e-01] [-6.06606487e-17 -8.65015165e-15 -5.42414895e-01] [ 9.11698060e-17 1.30007289e-14 8.15221430e-01] [-1.40949829e-16 -2.00993135e-14 -1.26034404e+00] [ 3.82850062e-16 5.45940601e-14 3.42336558e+00] [ 3.44998900e-16 4.91965198e-14 3.08490836e+00] [ 7.73362285e-17 1.10280737e-14 6.91524460e-01] [-8.37879478e-17 -1.19480828e-14 -7.49214391e-01] [-1.22609537e-16 -1.74840050e-14 -1.09634896e+00] [ 1.94826370e-16 2.77820577e-14 1.74209685e+00] [-7.05294648e-17 -1.00574356e-14 -6.30659795e-01] [-1.83888357e-16 -2.62223074e-14 -1.64429142e+00] [-1.27451380e-16 -1.81744473e-14 -1.13964371e+00] [-6.79240666e-18 -9.68590823e-16 -6.07362866e-02] [ 1.11544320e-16 1.59061155e-14 9.97406097e-01] [-6.42629267e-17 -9.16383311e-15 -5.74625716e-01] [-1.27665735e-16 -1.82050142e-14 -1.14156044e+00] [ 9.47487858e-17 1.35110880e-14 8.47223923e-01] [-1.53326957e-16 -2.18642803e-14 -1.37101774e+00] [-4.52654503e-17 -6.45481079e-15 -4.04754236e-01] [ 1.74236596e-18 2.48459753e-16 1.55798738e-02] [ 1.56422850e-17 2.23057518e-15 1.39870057e-01] [ 2.35074572e-17 3.35214136e-15 2.10198790e-01] [ 2.87629496e-17 4.10156966e-15 2.57192309e-01] [ 4.57607943e-18 6.52544638e-16 4.09183498e-02] [ 2.15941904e-17 3.07931131e-15 1.93090756e-01] [ 1.79446394e-16 2.55888875e-14 1.60457230e+00] [ 9.53987839e-17 1.36037772e-14 8.53036070e-01]] stress = [ 4.91320437e-02 4.91320437e-02 -3.51399920e-02 -3.97406160e-16 -1.30022842e-16 -8.68911400e-18] energy per atom = -10.57273300829837 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.067306 ] [0. 0. 0.75963896] [0. 0. 0.64423983] [0. 0. 0.87500885] [0. 0. 0.9903544 ] [0. 0. 0.52885814] [0. 0. 0.41349468] [0. 0. 0.29809705] [0. 0. 0.18267992] [0.33333333 0.66666667 0.7211481 ] [0.33333333 0.66666667 0.79807267] [0.33333333 0.66666667 0.02885871] [0.33333333 0.66666667 0.25959463] [0.33333333 0.66666667 0.91347387] [0.33333333 0.66666667 0.33653559] [0.33333333 0.66666667 0.5673062 ] [0.33333333 0.66666667 0.49035501] [0.33333333 0.66666667 0.14421638] [0.66666667 0.33333333 0.22117042] [0.66666667 0.33333333 0.10577137] [0.66666667 0.33333333 0.68267829] [0.66666667 0.33333333 0.3749868 ] [0.66666667 0.33333333 0.45191593] [0.66666667 0.33333333 0.95191902] [0.66666667 0.33333333 0.60575167] [0.66666667 0.33333333 0.83653603] [0. 0. 0.38462009] [0. 0. 0.26922826] [0. 0. 0.49999261] [0. 0. 0.15382827] [0. 0. 0.03846528] [0. 0. 0.61539356] [0. 0. 0.73078694] [0. 0. 0.84616331] [0. 0. 0.96152464] [0.33333333 0.66666667 0.46153143] [0.33333333 0.66666667 0.53845904] [0.33333333 0.66666667 0.30770061] [0.33333333 0.66666667 0.23077818] [0.33333333 0.66666667 0.69230714] [0.33333333 0.66666667 0.11539586] [0.33333333 0.66666667 0.76923235] [0.33333333 0.66666667 0.99999279] [0.33333333 0.66666667 0.88461377] [0.66666667 0.33333333 0.42308897] [0.66666667 0.33333333 0.34616002] [0.66666667 0.33333333 0.57691927] [0.66666667 0.33333333 0.65383017] [0.66666667 0.33333333 0.19231372] [0.66666667 0.33333333 0.07692215] [0.66666667 0.33333333 0.80769599] [0.66666667 0.33333333 0.92308704]] spacegroup = 156 cell = [[3.7976, 0, 0], [-1.8988, 3.2888180734118, 0], [0, 0, 80.6802]] ========================================= Step Time Energy fmax BFGS: 0 15:52:38 -151.137173 3.230895 BFGS: 1 15:52:38 -151.578987 3.220679 BFGS: 2 15:52:38 -152.056126 3.209342 BFGS: 3 15:52:38 -152.531643 3.197662 BFGS: 4 15:52:38 -153.005451 3.185596 BFGS: 5 15:52:38 -153.477463 3.173107 BFGS: 6 15:52:38 -153.947592 3.160164 BFGS: 7 15:52:38 -154.415754 3.146741 BFGS: 8 15:52:38 -154.881861 3.132814 BFGS: 9 15:52:38 -155.345828 3.118364 BFGS: 10 15:52:38 -155.807568 3.103373 BFGS: 11 15:52:38 -156.266994 3.087825 BFGS: 12 15:52:38 -156.724018 3.071704 BFGS: 13 15:52:38 -157.178548 3.054997 BFGS: 14 15:52:39 -157.630496 3.037690 BFGS: 15 15:52:39 -158.079768 3.019771 BFGS: 16 15:52:39 -158.527313 3.007229 BFGS: 17 15:52:39 -158.975198 3.002148 BFGS: 18 15:52:39 -159.419704 2.982419 BFGS: 19 15:52:39 -159.861171 2.962022 BFGS: 20 15:52:39 -160.299596 2.943666 BFGS: 21 15:52:39 -160.734698 2.922179 BFGS: 22 15:52:39 -161.166426 2.899896 BFGS: 23 15:52:39 -161.594685 2.876838 BFGS: 24 15:52:39 -162.019376 2.853015 BFGS: 25 15:52:39 -162.440392 2.828427 BFGS: 26 15:52:39 -162.857622 2.803070 BFGS: 27 15:52:39 -163.270955 2.776933 BFGS: 28 15:52:39 -163.680275 2.750005 BFGS: 29 15:52:39 -164.085462 2.722274 BFGS: 30 15:52:39 -164.486396 2.693726 BFGS: 31 15:52:39 -164.882953 2.664346 BFGS: 32 15:52:40 -165.275009 2.634118 BFGS: 33 15:52:40 -165.662434 2.603029 BFGS: 34 15:52:40 -166.045098 2.571060 BFGS: 35 15:52:40 -166.422870 2.538198 BFGS: 36 15:52:40 -166.795612 2.504424 BFGS: 37 15:52:40 -167.163189 2.469723 BFGS: 38 15:52:40 -167.525459 2.434077 BFGS: 39 15:52:40 -167.882279 2.397469 BFGS: 40 15:52:40 -168.233534 2.360263 BFGS: 41 15:52:40 -168.579048 2.321682 BFGS: 42 15:52:40 -168.918668 2.282087 BFGS: 43 15:52:40 -169.252242 2.241459 BFGS: 44 15:52:40 -169.579613 2.199780 BFGS: 45 15:52:40 -169.900623 2.157029 BFGS: 46 15:52:40 -170.215110 2.113190 BFGS: 47 15:52:40 -170.522909 2.068241 BFGS: 48 15:52:40 -170.823854 2.022164 BFGS: 49 15:52:41 -171.117773 1.974939 BFGS: 50 15:52:41 -171.404494 1.926545 BFGS: 51 15:52:41 -171.683841 1.876963 BFGS: 52 15:52:41 -171.955634 1.826171 BFGS: 53 15:52:41 -172.219707 1.774937 BFGS: 54 15:52:41 -172.476016 1.722292 BFGS: 55 15:52:41 -172.724279 1.667973 BFGS: 56 15:52:41 -172.964227 1.612213 BFGS: 57 15:52:41 -173.195676 1.555097 BFGS: 58 15:52:41 -173.418434 1.496634 BFGS: 59 15:52:41 -173.632299 1.436812 BFGS: 60 15:52:41 -173.837069 1.375610 BFGS: 61 15:52:41 -174.032537 1.313009 BFGS: 62 15:52:41 -174.218493 1.248987 BFGS: 63 15:52:41 -174.394726 1.183522 BFGS: 64 15:52:42 -174.561020 1.116594 BFGS: 65 15:52:42 -174.717156 1.048184 BFGS: 66 15:52:42 -174.862916 0.978270 BFGS: 67 15:52:42 -174.998076 0.906836 BFGS: 68 15:52:42 -175.122412 0.833864 BFGS: 69 15:52:42 -175.235723 0.759692 BFGS: 70 15:52:42 -175.337834 0.683748 BFGS: 71 15:52:42 -175.428446 0.606099 BFGS: 72 15:52:42 -175.507325 0.526847 BFGS: 73 15:52:42 -175.574247 0.446020 BFGS: 74 15:52:42 -175.628992 0.363635 BFGS: 75 15:52:42 -175.671349 0.279734 BFGS: 76 15:52:42 -175.701126 0.194406 BFGS: 77 15:52:42 -175.718170 0.107864 BFGS: 78 15:52:42 -175.722619 0.033892 BFGS: 79 15:52:43 -175.722651 0.035345 BFGS: 80 15:52:43 -175.723377 0.060547 BFGS: 81 15:52:43 -175.725193 0.109882 BFGS: 82 15:52:43 -175.728319 0.175567 BFGS: 83 15:52:43 -175.730787 0.241309 BFGS: 84 15:52:43 -175.739172 0.268624 BFGS: 85 15:52:43 -175.750439 0.289913 BFGS: 86 15:52:43 -175.763752 0.308544 BFGS: 87 15:52:43 -175.778898 0.326857 BFGS: 88 15:52:43 -175.795862 0.345566 BFGS: 89 15:52:43 -175.814652 0.364424 BFGS: 90 15:52:43 -175.835293 0.384166 BFGS: 91 15:52:43 -175.857858 0.405391 BFGS: 92 15:52:43 -175.882332 0.426255 BFGS: 93 15:52:43 -175.908767 0.448842 BFGS: 94 15:52:43 -175.937168 0.471937 BFGS: 95 15:52:44 -175.967533 0.495216 BFGS: 96 15:52:44 -175.999877 0.519116 BFGS: 97 15:52:44 -176.034194 0.543628 BFGS: 98 15:52:44 -176.070479 0.568601 BFGS: 99 15:52:44 -176.108737 0.594494 BFGS: 100 15:52:44 -176.148945 0.620762 BFGS: 101 15:52:44 -176.191097 0.647175 BFGS: 102 15:52:44 -176.235201 0.673184 BFGS: 103 15:52:44 -176.281262 0.699681 BFGS: 104 15:52:44 -176.329273 0.726835 BFGS: 105 15:52:44 -176.379220 0.753811 BFGS: 106 15:52:44 -176.431120 0.781147 BFGS: 107 15:52:44 -176.484969 0.809091 BFGS: 108 15:52:44 -176.540743 0.836779 BFGS: 109 15:52:44 -176.598480 0.864851 BFGS: 110 15:52:45 -176.658157 0.893168 BFGS: 111 15:52:45 -176.719768 0.921655 BFGS: 112 15:52:45 -176.783330 0.950388 BFGS: 113 15:52:45 -176.848835 0.979339 BFGS: 114 15:52:45 -176.916281 1.008476 BFGS: 115 15:52:45 -176.985678 1.037820 BFGS: 116 15:52:45 -177.057030 1.067376 BFGS: 117 15:52:45 -177.130337 1.097130 BFGS: 118 15:52:45 -177.205607 1.127086 BFGS: 119 15:52:45 -177.282847 1.157248 BFGS: 120 15:52:45 -177.362064 1.187618 BFGS: 121 15:52:45 -177.443264 1.218196 BFGS: 122 15:52:45 -177.526457 1.248987 BFGS: 123 15:52:45 -177.611651 1.279991 BFGS: 124 15:52:46 -177.698856 1.311213 BFGS: 125 15:52:46 -177.788082 1.342654 BFGS: 126 15:52:46 -177.879340 1.374319 BFGS: 127 15:52:46 -177.972660 1.406591 BFGS: 128 15:52:46 -178.068036 1.439136 BFGS: 129 15:52:46 -178.165469 1.471532 BFGS: 130 15:52:46 -178.265041 1.504877 BFGS: 131 15:52:46 -178.366678 1.537784 BFGS: 132 15:52:46 -178.470459 1.571241 BFGS: 133 15:52:46 -178.576423 1.604995 BFGS: 134 15:52:46 -178.684550 1.638639 BFGS: 135 15:52:46 -178.794903 1.672896 BFGS: 136 15:52:46 -178.907492 1.707478 BFGS: 137 15:52:46 -179.022325 1.741974 BFGS: 138 15:52:46 -179.139467 1.776733 BFGS: 139 15:52:47 -179.258952 1.811805 BFGS: 140 15:52:47 -179.380847 1.848736 BFGS: 141 15:52:47 -179.505104 1.884638 BFGS: 142 15:52:47 -179.631875 1.920879 BFGS: 143 15:52:47 -179.761219 1.957464 BFGS: 144 15:52:47 -179.893199 1.994322 BFGS: 145 15:52:47 -180.027896 2.031615 BFGS: 146 15:52:47 -180.165399 2.069364 BFGS: 147 15:52:47 -180.305813 2.107593 BFGS: 148 15:52:47 -180.449267 2.146336 BFGS: 149 15:52:47 -180.595912 2.185632 BFGS: 150 15:52:47 -180.745928 2.225526 BFGS: 151 15:52:47 -180.899528 2.266071 BFGS: 152 15:52:47 -181.056971 2.307331 BFGS: 153 15:52:47 -181.218568 2.349381 BFGS: 154 15:52:48 -181.384698 2.392310 BFGS: 155 15:52:48 -181.555830 2.436226 BFGS: 156 15:52:48 -181.732548 2.481386 BFGS: 157 15:52:48 -181.915580 2.527813 BFGS: 158 15:52:48 -182.105853 2.575583 BFGS: 159 15:52:48 -182.304587 2.625079 BFGS: 160 15:52:48 -182.513360 2.676605 BFGS: 161 15:52:48 -182.734282 2.730549 BFGS: 162 15:52:48 -182.970213 2.787411 BFGS: 163 15:52:48 -183.225103 2.847832 BFGS: 164 15:52:48 -183.504488 2.912632 BFGS: 165 15:52:48 -183.816255 2.983430 BFGS: 166 15:52:48 -184.171645 3.060184 BFGS: 167 15:52:48 -184.586841 3.146272 BFGS: 168 15:52:48 -185.084602 3.242225 BFGS: 169 15:52:49 -185.696599 3.346894 BFGS: 170 15:52:49 -186.465011 3.463464 BFGS: 171 15:52:49 -187.444398 3.588387 BFGS: 172 15:52:49 -188.578438 3.849679 BFGS: 173 15:52:49 -189.796291 4.406223 BFGS: 174 15:52:49 -191.095133 4.897516 BFGS: 175 15:52:49 -192.473950 5.298978 BFGS: 176 15:52:49 -193.937779 5.589399 BFGS: 177 15:52:49 -195.499605 5.742481 BFGS: 178 15:52:49 -197.187489 5.735744 BFGS: 179 15:52:49 -199.056810 5.551173 BFGS: 180 15:52:49 -201.012541 5.691304 BFGS: 181 15:52:49 -202.959070 5.777851 BFGS: 182 15:52:49 -204.852626 5.755723 BFGS: 183 15:52:49 -206.626235 5.674036 BFGS: 184 15:52:50 -208.306046 5.565476 BFGS: 185 15:52:50 -209.919566 5.405480 BFGS: 186 15:52:50 -211.479658 5.365600 BFGS: 187 15:52:50 -212.946798 5.366700 BFGS: 188 15:52:50 -214.344216 5.330201 BFGS: 189 15:52:50 -215.691361 5.251922 BFGS: 190 15:52:50 -217.006032 5.130777 BFGS: 191 15:52:50 -218.303875 4.967963 BFGS: 192 15:52:50 -219.597561 4.773416 BFGS: 193 15:52:50 -220.894327 4.537815 BFGS: 194 15:52:50 -222.202576 4.284963 BFGS: 195 15:52:50 -223.520428 3.999466 BFGS: 196 15:52:50 -224.834364 3.701612 BFGS: 197 15:52:50 -226.066194 3.416557 BFGS: 198 15:52:50 -227.229843 3.177782 BFGS: 199 15:52:51 -228.339042 3.035001 BFGS: 200 15:52:51 -229.404287 3.241907 BFGS: 201 15:52:51 -230.432764 3.415494 BFGS: 202 15:52:51 -231.432427 3.555230 BFGS: 203 15:52:51 -232.407343 3.663382 BFGS: 204 15:52:51 -233.361407 3.742443 BFGS: 205 15:52:51 -234.296327 3.796291 BFGS: 206 15:52:51 -235.213762 3.828995 BFGS: 207 15:52:51 -236.114713 3.845755 BFGS: 208 15:52:51 -237.000488 3.846843 BFGS: 209 15:52:51 -237.871550 3.836833 BFGS: 210 15:52:51 -238.729393 3.868261 BFGS: 211 15:52:51 -239.575153 3.929687 BFGS: 212 15:52:51 -240.410522 3.976654 BFGS: 213 15:52:52 -241.236780 4.010227 BFGS: 214 15:52:52 -242.055795 4.032237 BFGS: 215 15:52:52 -242.869381 4.043405 BFGS: 216 15:52:52 -243.678156 4.044519 BFGS: 217 15:52:52 -244.483769 4.066540 BFGS: 218 15:52:52 -245.286080 4.142945 BFGS: 219 15:52:52 -246.085307 4.216019 BFGS: 220 15:52:52 -246.879071 4.277055 BFGS: 221 15:52:52 -247.663607 4.343817 BFGS: 222 15:52:52 -248.435743 4.403280 BFGS: 223 15:52:52 -249.190526 4.456843 BFGS: 224 15:52:52 -249.923133 4.503757 BFGS: 225 15:52:52 -250.629862 4.545754 BFGS: 226 15:52:52 -251.309396 4.580949 BFGS: 227 15:52:52 -251.961682 4.610622 BFGS: 228 15:52:53 -252.589230 4.635276 BFGS: 229 15:52:53 -253.195813 4.655484 BFGS: 230 15:52:53 -253.785536 4.765709 BFGS: 231 15:52:53 -254.362634 4.953144 BFGS: 232 15:52:53 -254.930580 5.136810 BFGS: 233 15:52:53 -255.492295 5.317611 BFGS: 234 15:52:53 -256.049826 5.494370 BFGS: 235 15:52:53 -256.604149 5.665882 BFGS: 236 15:52:53 -257.156867 5.831335 BFGS: 237 15:52:53 -257.708888 5.989849 BFGS: 238 15:52:53 -258.260646 6.140617 BFGS: 239 15:52:53 -258.812301 6.284314 BFGS: 240 15:52:53 -259.363983 6.417878 BFGS: 241 15:52:53 -259.915694 6.542268 BFGS: 242 15:52:54 -260.467546 6.657543 BFGS: 243 15:52:54 -261.019393 6.833784 BFGS: 244 15:52:54 -261.571307 7.164419 BFGS: 245 15:52:54 -262.123239 7.499281 BFGS: 246 15:52:54 -262.674887 7.838626 BFGS: 247 15:52:54 -263.226606 8.183302 BFGS: 248 15:52:54 -263.778363 8.533474 BFGS: 249 15:52:54 -264.329875 8.888771 BFGS: 250 15:52:54 -264.881368 9.250048 BFGS: 251 15:52:54 -265.431756 9.614221 BFGS: 252 15:52:54 -265.982307 9.985009 BFGS: 253 15:52:54 -266.532953 10.359792 BFGS: 254 15:52:54 -267.082222 10.728245 BFGS: 255 15:52:54 -267.631152 11.111806 BFGS: 256 15:52:54 -268.179939 11.491396 BFGS: 257 15:52:55 -268.728201 11.881487 BFGS: 258 15:52:55 -269.276321 12.263460 BFGS: 259 15:52:55 -269.824185 12.656027 BFGS: 260 15:52:55 -270.372150 13.034518 BFGS: 261 15:52:55 -270.919859 13.428728 BFGS: 262 15:52:55 -271.467871 13.797568 BFGS: 263 15:52:55 -272.015928 14.196729 BFGS: 264 15:52:55 -272.564243 14.549502 BFGS: 265 15:52:55 -273.112834 14.959128 BFGS: 266 15:52:55 -273.662399 15.281653 BFGS: 267 15:52:55 -274.212269 15.713256 BFGS: 268 15:52:55 -274.764125 16.001986 BFGS: 269 15:52:55 -275.317115 16.438824 BFGS: 270 15:52:55 -275.872100 16.741232 BFGS: 271 15:52:56 -276.428484 17.136168 BFGS: 272 15:52:56 -276.987709 17.472196 BFGS: 273 15:52:56 -277.549062 17.841616 BFGS: 274 15:52:56 -278.114302 18.191580 BFGS: 275 15:52:56 -278.683203 18.552833 BFGS: 276 15:52:56 -279.256025 18.910657 BFGS: 277 15:52:56 -279.832664 19.273079 BFGS: 278 15:52:56 -280.412517 19.637068 BFGS: 279 15:52:56 -280.994169 20.003724 BFGS: 280 15:52:56 -281.577645 20.373642 BFGS: 281 15:52:56 -282.162988 20.747481 BFGS: 282 15:52:56 -282.750285 21.122182 BFGS: 283 15:52:56 -283.339490 21.499575 BFGS: 284 15:52:56 -283.930527 21.876326 BFGS: 285 15:52:57 -284.523494 22.256468 BFGS: 286 15:52:57 -285.118703 22.634391 BFGS: 287 15:52:57 -285.716612 23.016266 BFGS: 288 15:52:57 -286.316715 23.394184 BFGS: 289 15:52:57 -286.918702 23.775676 BFGS: 290 15:52:57 -287.521858 24.152910 BFGS: 291 15:52:57 -288.127293 24.538388 BFGS: 292 15:52:57 -288.734351 24.909976 BFGS: 293 15:52:57 -289.343847 25.299023 BFGS: 294 15:52:57 -289.954693 25.658253 BFGS: 295 15:52:57 -290.567985 26.053846 BFGS: 296 15:52:57 -291.181766 26.392200 BFGS: 297 15:52:57 -291.797955 26.794688 BFGS: 298 15:52:57 -292.414113 27.117930 BFGS: 299 15:52:58 -293.031620 27.505306 BFGS: 300 15:52:58 -293.648405 27.818271 BFGS: 301 15:52:58 -294.266907 28.182385 BFGS: 302 15:52:58 -294.883925 28.493548 BFGS: 303 15:52:58 -295.501340 28.827213 BFGS: 304 15:52:58 -296.116357 29.135505 BFGS: 305 15:52:58 -296.730237 29.432017 BFGS: 306 15:52:58 -297.342725 29.742625 BFGS: 307 15:52:58 -297.954335 29.993570 BFGS: 308 15:52:58 -298.565438 30.318508 BFGS: 309 15:52:58 -299.177552 30.520805 BFGS: 310 15:52:58 -299.790780 30.847794 BFGS: 311 15:52:58 -300.405994 31.046807 BFGS: 312 15:52:58 -301.023021 31.323377 BFGS: 313 15:52:59 -301.642387 31.532734 BFGS: 314 15:52:59 -302.262223 31.760573 BFGS: 315 15:52:59 -302.882970 31.949829 BFGS: 316 15:52:59 -303.505625 32.140217 BFGS: 317 15:52:59 -304.130280 32.290311 BFGS: 318 15:52:59 -304.756575 32.436444 BFGS: 319 15:52:59 -305.384186 32.538180 BFGS: 320 15:52:59 -306.012747 32.631893 BFGS: 321 15:52:59 -306.642297 32.679805 BFGS: 322 15:52:59 -307.272426 32.718842 BFGS: 323 15:52:59 -307.902544 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-476.826927 0.176999 BFGS: 1676 15:54:49 -476.827052 0.175324 BFGS: 1677 15:54:49 -476.827175 0.173648 BFGS: 1678 15:54:49 -476.827297 0.171973 BFGS: 1679 15:54:50 -476.827418 0.170296 BFGS: 1680 15:54:50 -476.827537 0.168619 BFGS: 1681 15:54:50 -476.827656 0.166941 BFGS: 1682 15:54:50 -476.827773 0.165263 BFGS: 1683 15:54:50 -476.827889 0.163585 BFGS: 1684 15:54:50 -476.828004 0.161906 BFGS: 1685 15:54:50 -476.828118 0.160226 BFGS: 1686 15:54:50 -476.828230 0.158546 BFGS: 1687 15:54:50 -476.828342 0.156865 BFGS: 1688 15:54:50 -476.828452 0.155184 BFGS: 1689 15:54:50 -476.828561 0.153502 BFGS: 1690 15:54:50 -476.828669 0.151820 BFGS: 1691 15:54:50 -476.828775 0.150137 BFGS: 1692 15:54:51 -476.828881 0.148454 BFGS: 1693 15:54:51 -476.828985 0.146770 BFGS: 1694 15:54:51 -476.829088 0.145085 BFGS: 1695 15:54:51 -476.829190 0.143401 BFGS: 1696 15:54:51 -476.829290 0.141715 BFGS: 1697 15:54:51 -476.829390 0.140029 BFGS: 1698 15:54:51 -476.829488 0.138343 BFGS: 1699 15:54:51 -476.829585 0.136656 BFGS: 1700 15:54:51 -476.829681 0.134968 BFGS: 1701 15:54:51 -476.829776 0.133280 BFGS: 1702 15:54:51 -476.829869 0.131592 BFGS: 1703 15:54:51 -476.829961 0.129903 BFGS: 1704 15:54:51 -476.830053 0.128213 BFGS: 1705 15:54:52 -476.830142 0.126523 BFGS: 1706 15:54:52 -476.830231 0.124832 BFGS: 1707 15:54:52 -476.830319 0.123141 BFGS: 1708 15:54:52 -476.830405 0.121449 BFGS: 1709 15:54:52 -476.830490 0.119757 BFGS: 1710 15:54:52 -476.830574 0.118065 BFGS: 1711 15:54:52 -476.830657 0.116371 BFGS: 1712 15:54:52 -476.830738 0.114678 BFGS: 1713 15:54:52 -476.830819 0.112983 BFGS: 1714 15:54:52 -476.830898 0.111289 BFGS: 1715 15:54:52 -476.830976 0.109593 BFGS: 1716 15:54:52 -476.831053 0.107898 BFGS: 1717 15:54:52 -476.831128 0.106201 BFGS: 1718 15:54:53 -476.831202 0.104505 BFGS: 1719 15:54:53 -476.831276 0.102807 BFGS: 1720 15:54:53 -476.831348 0.101109 BFGS: 1721 15:54:53 -476.831418 0.099411 BFGS: 1722 15:54:53 -476.831488 0.097712 BFGS: 1723 15:54:53 -476.831556 0.096013 BFGS: 1724 15:54:53 -476.831623 0.094313 BFGS: 1725 15:54:53 -476.831689 0.092613 BFGS: 1726 15:54:53 -476.831754 0.090912 BFGS: 1727 15:54:53 -476.831818 0.089210 BFGS: 1728 15:54:53 -476.831880 0.087509 BFGS: 1729 15:54:53 -476.831941 0.085806 BFGS: 1730 15:54:53 -476.832001 0.084103 BFGS: 1731 15:54:54 -476.832060 0.082400 BFGS: 1732 15:54:54 -476.832117 0.080696 BFGS: 1733 15:54:54 -476.832174 0.078991 BFGS: 1734 15:54:54 -476.832229 0.077286 BFGS: 1735 15:54:54 -476.832283 0.075581 BFGS: 1736 15:54:54 -476.832336 0.073875 BFGS: 1737 15:54:54 -476.832387 0.072169 BFGS: 1738 15:54:54 -476.832437 0.070462 BFGS: 1739 15:54:54 -476.832487 0.068754 BFGS: 1740 15:54:54 -476.832534 0.067046 BFGS: 1741 15:54:54 -476.832581 0.065338 BFGS: 1742 15:54:54 -476.832627 0.063628 BFGS: 1743 15:54:54 -476.832671 0.061919 BFGS: 1744 15:54:55 -476.832714 0.060209 BFGS: 1745 15:54:55 -476.832756 0.058498 BFGS: 1746 15:54:55 -476.832797 0.056787 BFGS: 1747 15:54:55 -476.832836 0.055076 BFGS: 1748 15:54:55 -476.832874 0.053364 BFGS: 1749 15:54:55 -476.832911 0.051651 BFGS: 1750 15:54:55 -476.832947 0.049938 BFGS: 1751 15:54:55 -476.832982 0.048224 BFGS: 1752 15:54:55 -476.833015 0.046510 BFGS: 1753 15:54:55 -476.833047 0.044796 BFGS: 1754 15:54:55 -476.833078 0.043080 BFGS: 1755 15:54:55 -476.833108 0.041365 BFGS: 1756 15:54:55 -476.833137 0.039649 BFGS: 1757 15:54:56 -476.833164 0.037932 BFGS: 1758 15:54:56 -476.833190 0.036215 BFGS: 1759 15:54:56 -476.833215 0.034497 BFGS: 1760 15:54:56 -476.833239 0.032779 BFGS: 1761 15:54:56 -476.833261 0.031060 BFGS: 1762 15:54:56 -476.833283 0.029341 BFGS: 1763 15:54:56 -476.833303 0.027621 BFGS: 1764 15:54:56 -476.833322 0.025900 BFGS: 1765 15:54:56 -476.833339 0.024180 BFGS: 1766 15:54:56 -476.833356 0.022458 BFGS: 1767 15:54:56 -476.833371 0.020736 BFGS: 1768 15:54:56 -476.833385 0.019014 BFGS: 1769 15:54:56 -476.833398 0.017290 BFGS: 1770 15:54:57 -476.833409 0.015567 BFGS: 1771 15:54:57 -476.833420 0.013842 BFGS: 1772 15:54:57 -476.833429 0.012118 BFGS: 1773 15:54:57 -476.833437 0.010392 BFGS: 1774 15:54:57 -476.833444 0.008666 BFGS: 1775 15:54:57 -476.833449 0.006939 BFGS: 1776 15:54:57 -476.833453 0.005212 BFGS: 1777 15:54:57 -476.833456 0.003483 BFGS: 1778 15:54:57 -476.833458 0.001754 BFGS: 1779 15:54:57 -476.833459 0.000023 BFGS: 1780 15:54:57 -476.833459 0.000022 BFGS: 1781 15:54:57 -476.833459 0.000021 BFGS: 1782 15:54:57 -476.833459 0.000007 BFGS: 1783 15:54:58 -476.833459 0.000003 BFGS: 1784 15:54:58 -476.833459 0.000001 BFGS: 1785 15:54:58 -476.833459 0.000001 BFGS: 1786 15:54:58 -476.833459 0.000000 BFGS: 1787 15:54:58 -476.833459 0.000000 BFGS: 1788 15:54:58 -476.833459 0.000000 BFGS: 1789 15:54:58 -476.833459 0.000000 BFGS: 1790 15:54:58 -476.833459 0.000000 Minimization converged after 1790 steps. Maximum force component: 1.0106072267338125e-08 eV/Angstrom Maximum stress component: 5.974532141190452e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[9.71494975e-29 5.19180952e-29 5.32120363e-01] [0.00000000e+00 8.60975079e-28 1.83979916e-01] [1.56734534e-30 0.00000000e+00 9.72619715e-02] [2.82647567e-30 0.00000000e+00 2.77453226e-01] [0.00000000e+00 0.00000000e+00 4.43433183e-01] [3.95551748e-29 0.00000000e+00 9.15384262e-01] [0.00000000e+00 7.57138889e-28 7.97050090e-01] [1.38453083e-28 9.51831746e-29 7.08679035e-01] [1.96149432e-29 4.32650794e-28 6.20163479e-01] [3.33333333e-01 6.66666667e-01 1.66740982e-01] [3.33333333e-01 6.66666667e-01 2.54400860e-01] [3.33333333e-01 6.66666667e-01 4.28117509e-01] [3.33333333e-01 6.66666667e-01 6.43493864e-01] [3.33333333e-01 6.66666667e-01 3.40070073e-01] [3.33333333e-01 6.66666667e-01 7.32656400e-01] [3.33333333e-01 6.66666667e-01 1.39646343e-02] [3.33333333e-01 6.66666667e-01 9.26162891e-01] [3.33333333e-01 6.66666667e-01 5.55244152e-01] [6.66666667e-01 3.33333333e-01 6.32462849e-01] [6.66666667e-01 3.33333333e-01 5.43228610e-01] [6.66666667e-01 3.33333333e-01 8.20922495e-02] [6.66666667e-01 3.33333333e-01 8.13761227e-01] [6.66666667e-01 3.33333333e-01 9.04330384e-01] [6.66666667e-01 3.33333333e-01 3.58630440e-01] [6.66666667e-01 3.33333333e-01 9.94038685e-01] [6.66666667e-01 3.33333333e-01 2.65861957e-01] [1.09813563e-28 1.99019365e-28 7.53449587e-01] [0.00000000e+00 0.00000000e+00 6.64059741e-01] [1.18557055e-28 1.68733810e-28 8.40726493e-01] [0.00000000e+00 0.00000000e+00 5.74836602e-01] [9.32632967e-29 2.59590476e-28 4.87799172e-01] [0.00000000e+00 0.00000000e+00 5.37544194e-02] [0.00000000e+00 0.00000000e+00 1.41043484e-01] [0.00000000e+00 0.00000000e+00 2.32769268e-01] [0.00000000e+00 0.00000000e+00 3.99909552e-01] [3.33333333e-01 6.66666667e-01 8.82114625e-01] [3.33333333e-01 6.66666667e-01 9.70282836e-01] [3.33333333e-01 6.66666667e-01 6.87684152e-01] [3.33333333e-01 6.66666667e-01 6.00717560e-01] [3.33333333e-01 6.66666667e-01 1.17578803e-01] [3.33333333e-01 6.66666667e-01 5.10745698e-01] [3.33333333e-01 6.66666667e-01 2.11423521e-01] [3.33333333e-01 6.66666667e-01 3.83007198e-01] [3.33333333e-01 6.66666667e-01 2.96762488e-01] [6.66666667e-01 3.33333333e-01 8.59939228e-01] [6.66666667e-01 3.33333333e-01 7.20378980e-01] [6.66666667e-01 3.33333333e-01 9.48135439e-01] [6.66666667e-01 3.33333333e-01 3.71169879e-02] [6.66666667e-01 3.33333333e-01 5.87837397e-01] [6.66666667e-01 3.33333333e-01 4.63274539e-01] [6.66666667e-01 3.33333333e-01 1.99112455e-01] [6.66666667e-01 3.33333333e-01 3.13929401e-01]] cellpar = Cell([[3.368621993367984, 4.0096605598689987e-17, 3.133329548262127e-15], [-1.684310996683992, 2.9173122220036496, 1.6910671724471708e-14], [5.263977494470985e-14, 4.625858281962526e-13, 48.805358300287175]]) forces = [[-5.45192893e-24 -4.79085644e-23 -5.05463871e-09] [-1.09001174e-23 -9.57870934e-23 -1.01060723e-08] [ 2.03598081e-24 1.78907453e-23 1.88758275e-09] [-7.93631911e-25 -6.97593950e-24 -7.35979404e-10] [ 2.88293706e-24 2.53345656e-23 2.67293651e-09] [-3.22438401e-24 -2.83351201e-23 -2.98951158e-09] [-1.65458025e-24 -1.45409034e-23 -1.53413521e-09] [ 5.59175716e-25 4.91365417e-24 5.18417638e-10] [-3.89038760e-24 -3.41858614e-23 -3.60681780e-09] [ 6.45716807e-24 5.67445561e-23 5.98686390e-09] [ 2.45773906e-24 2.16067830e-23 2.27955200e-09] [ 3.12211032e-24 2.74363633e-23 2.89468777e-09] [ 1.67446312e-24 1.47070237e-23 1.55175506e-09] [-5.21707400e-25 -4.58682972e-24 -4.83915135e-10] [-4.27137293e-24 -3.75314317e-23 -3.95981465e-09] [-1.38810844e-24 -1.21978688e-23 -1.28694249e-09] [-5.79625743e-25 -5.09162050e-24 -5.37194068e-10] [ 2.26168515e-24 1.98751514e-23 2.09693818e-09] [-6.03562673e-25 -5.29520882e-24 -5.58756637e-10] [ 3.35162388e-24 2.94610339e-23 3.10821882e-09] [ 5.53238812e-24 4.86151847e-23 5.12919106e-09] [ 1.54902305e-24 1.36124463e-23 1.43618823e-09] [ 4.20848684e-24 3.69824346e-23 3.90185098e-09] [ 4.29746411e-24 3.77650930e-23 3.98442577e-09] [-4.46137023e-24 -3.92074010e-23 -4.13657650e-09] [-2.07258443e-24 -1.82046228e-23 -1.92077107e-09] [ 2.70130255e-24 2.37384046e-23 2.50453272e-09] [ 4.90111498e-25 4.30723242e-24 4.54436796e-10] [-2.00759589e-24 -1.76422131e-23 -1.86135087e-09] [-3.12951117e-24 -2.75014002e-23 -2.90154953e-09] [ 3.17868774e-24 2.79335522e-23 2.94714395e-09] [-3.60270709e-24 -3.16597490e-23 -3.34027828e-09] [ 9.13526409e-24 8.02790141e-23 8.46987394e-09] [-4.11984114e-25 -3.61957299e-24 -3.81895290e-10] [-5.03377079e-24 -4.42366756e-23 -4.66720310e-09] [-2.80446437e-24 -2.46458117e-23 -2.60025882e-09] [ 7.89834125e-24 6.94087452e-23 7.32300575e-09] [ 2.88327980e-24 2.53373283e-23 2.67322800e-09] [ 8.72802000e-25 7.67097285e-24 8.09329979e-10] [-3.08185406e-24 -2.70828499e-23 -2.85739016e-09] [ 2.97796744e-24 2.61702172e-23 2.76109719e-09] [-1.49338002e-24 -1.31234686e-23 -1.38459838e-09] [-7.63923164e-24 -6.71317516e-23 -7.08277036e-09] [ 2.26665445e-24 1.99205114e-23 2.10170319e-09] [-1.13687412e-24 -9.99057950e-24 -1.05406128e-09] [-3.45805768e-27 -3.71523249e-26 -3.83689774e-12] [ 1.27652009e-24 1.12177551e-23 1.18353509e-09] [-4.93121380e-25 -4.33440347e-24 -4.57293132e-10] [ 2.89629743e-24 2.54558534e-23 2.68569160e-09] [ 3.75539718e-25 3.30057649e-24 3.48223859e-10] [-1.90372993e-24 -1.67305225e-23 -1.76516247e-09] [-4.79055286e-24 -4.20984888e-23 -4.44162295e-09]] stress = [ 9.62141104e-12 9.62141104e-12 -5.97453214e-11 3.11420777e-25 3.26857240e-27 -1.84204786e-27] energy per atom = -9.169874207853551 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 2.8835443e-02] [3.3333333e-01 6.6666667e-01 1.4422330e-01] [3.3333333e-01 6.6666667e-01 2.5963258e-01] [3.3333333e-01 6.6666667e-01 9.5189266e-01] [3.3333333e-01 6.6666667e-01 3.7499070e-01] [3.3333333e-01 6.6666667e-01 8.3652980e-01] [3.3333333e-01 6.6666667e-01 7.5958658e-01] [3.3333333e-01 6.6666667e-01 5.2881558e-01] [3.3333333e-01 6.6666667e-01 6.0575735e-01] [0.0000000e+00 0.0000000e+00 6.4419963e-01] [0.0000000e+00 0.0000000e+00 7.2114328e-01] [0.0000000e+00 0.0000000e+00 4.9037287e-01] [0.0000000e+00 0.0000000e+00 1.0576038e-01] [0.0000000e+00 0.0000000e+00 8.7499130e-01] [0.0000000e+00 0.0000000e+00 4.1343287e-01] [0.0000000e+00 0.0000000e+00 9.9039798e-01] [0.0000000e+00 0.0000000e+00 2.9806902e-01] [0.0000000e+00 0.0000000e+00 2.2112383e-01] [6.6666667e-01 3.3333333e-01 7.9809473e-01] [6.6666667e-01 3.3333333e-01 6.7298222e-02] [6.6666667e-01 3.3333333e-01 1.8268497e-01] [6.6666667e-01 3.3333333e-01 3.3652954e-01] [6.6666667e-01 3.3333333e-01 4.5193867e-01] [6.6666667e-01 3.3333333e-01 5.6732212e-01] [6.6666667e-01 3.3333333e-01 6.8270755e-01] [6.6666667e-01 3.3333333e-01 9.1345450e-01] [3.3333333e-01 6.6666667e-01 2.3077395e-01] [3.3333333e-01 6.6666667e-01 3.4615630e-01] [3.3333333e-01 6.6666667e-01 1.1539961e-01] [3.3333333e-01 6.6666667e-01 5.0000398e-01] [3.3333333e-01 6.6666667e-01 1.1072574e-05] [3.3333333e-01 6.6666667e-01 5.7693056e-01] [3.3333333e-01 6.6666667e-01 7.3076864e-01] [3.3333333e-01 6.6666667e-01 8.0770887e-01] [3.3333333e-01 6.6666667e-01 9.2308404e-01] [0.0000000e+00 0.0000000e+00 9.6155298e-01] [0.0000000e+00 0.0000000e+00 3.8461780e-01] [0.0000000e+00 0.0000000e+00 4.6155187e-01] [0.0000000e+00 0.0000000e+00 8.4615665e-01] [0.0000000e+00 0.0000000e+00 6.1539267e-01] [0.0000000e+00 0.0000000e+00 6.9231242e-01] [0.0000000e+00 0.0000000e+00 1.9230805e-01] [0.0000000e+00 0.0000000e+00 7.6931316e-02] [0.0000000e+00 0.0000000e+00 2.6924565e-01] [6.6666667e-01 3.3333333e-01 6.5385822e-01] [6.6666667e-01 3.3333333e-01 5.3846793e-01] [6.6666667e-01 3.3333333e-01 7.6924418e-01] [6.6666667e-01 3.3333333e-01 3.8466285e-02] [6.6666667e-01 3.3333333e-01 4.2308984e-01] [6.6666667e-01 3.3333333e-01 8.8461924e-01] [6.6666667e-01 3.3333333e-01 1.5385734e-01] [6.6666667e-01 3.3333333e-01 3.0770509e-01]] spacegroup = 156 cell = [[3.7975, 0, 0], [-1.89875, 3.2887314708714, 0], [0, 0, 80.7041]] ========================================= Step Time Energy fmax BFGS: 0 15:55:04 -151.096140 3.226704 BFGS: 1 15:55:04 -151.538259 3.217901 BFGS: 2 15:55:04 -152.016152 3.207683 BFGS: 3 15:55:04 -152.492278 3.196826 BFGS: 4 15:55:04 -152.966594 3.185360 BFGS: 5 15:55:04 -153.439042 3.173306 BFGS: 6 15:55:05 -153.909559 3.160676 BFGS: 7 15:55:05 -154.378077 3.147476 BFGS: 8 15:55:05 -154.844521 3.133708 BFGS: 9 15:55:05 -155.308816 3.119369 BFGS: 10 15:55:05 -155.770880 3.104456 BFGS: 11 15:55:05 -156.230631 3.088961 BFGS: 12 15:55:05 -156.687984 3.072877 BFGS: 13 15:55:05 -157.142852 3.056195 BFGS: 14 15:55:05 -157.595145 3.038904 BFGS: 15 15:55:05 -158.044772 3.020995 BFGS: 16 15:55:05 -158.492696 3.002455 BFGS: 17 15:55:05 -158.941164 3.003363 BFGS: 18 15:55:05 -159.386059 2.983627 BFGS: 19 15:55:05 -159.827928 2.963223 BFGS: 20 15:55:05 -160.266731 2.944178 BFGS: 21 15:55:05 -160.702302 2.923293 BFGS: 22 15:55:06 -161.134479 2.901024 BFGS: 23 15:55:06 -161.563198 2.877970 BFGS: 24 15:55:06 -161.988358 2.854144 BFGS: 25 15:55:06 -162.409854 2.829548 BFGS: 26 15:55:06 -162.827578 2.804178 BFGS: 27 15:55:06 -163.241416 2.778026 BFGS: 28 15:55:06 -163.651252 2.751081 BFGS: 29 15:55:06 -164.056968 2.723331 BFGS: 30 15:55:06 -164.458443 2.694761 BFGS: 31 15:55:06 -164.855554 2.665356 BFGS: 32 15:55:06 -165.248175 2.635103 BFGS: 33 15:55:06 -165.636177 2.603984 BFGS: 34 15:55:06 -166.019431 2.571985 BFGS: 35 15:55:07 -166.397803 2.539089 BFGS: 36 15:55:07 -166.771157 2.505278 BFGS: 37 15:55:07 -167.139356 2.470538 BFGS: 38 15:55:07 -167.502259 2.434849 BFGS: 39 15:55:07 -167.859724 2.398195 BFGS: 40 15:55:07 -168.211629 2.360940 BFGS: 41 15:55:07 -168.557807 2.322306 BFGS: 42 15:55:07 -168.898100 2.282654 BFGS: 43 15:55:07 -169.232356 2.241965 BFGS: 44 15:55:07 -169.560418 2.200219 BFGS: 45 15:55:08 -169.882127 2.157399 BFGS: 46 15:55:08 -170.197320 2.113483 BFGS: 47 15:55:08 -170.505832 2.068453 BFGS: 48 15:55:08 -170.807495 2.022289 BFGS: 49 15:55:08 -171.102138 1.974970 BFGS: 50 15:55:08 -171.389588 1.926477 BFGS: 51 15:55:08 -171.669667 1.876787 BFGS: 52 15:55:08 -171.942195 1.825881 BFGS: 53 15:55:08 -172.207001 1.774306 BFGS: 54 15:55:08 -172.464061 1.721779 BFGS: 55 15:55:08 -172.713058 1.667294 BFGS: 56 15:55:09 -172.953741 1.611376 BFGS: 57 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14.453712 BFGS: 720 15:55:36 -485.792276 14.531164 BFGS: 721 15:55:36 -485.845349 14.605399 BFGS: 722 15:55:36 -485.888955 14.661580 BFGS: 723 15:55:36 -485.933218 14.696339 BFGS: 724 15:55:37 -485.975851 14.685857 BFGS: 725 15:55:37 -486.021859 14.617935 BFGS: 726 15:55:37 -486.077739 14.445236 BFGS: 727 15:55:37 -486.131120 14.220595 BFGS: 728 15:55:37 -486.179426 13.965333 BFGS: 729 15:55:37 -486.210333 13.845603 BFGS: 730 15:55:37 -486.234981 13.768307 BFGS: 731 15:55:37 -486.260031 13.782513 BFGS: 732 15:55:37 -486.285584 13.767723 BFGS: 733 15:55:37 -486.313405 13.760868 BFGS: 734 15:55:37 -486.340089 13.673991 BFGS: 735 15:55:37 -486.367935 13.538293 BFGS: 736 15:55:37 -486.396411 13.318153 BFGS: 737 15:55:37 -486.423268 13.021568 BFGS: 738 15:55:37 -486.442560 12.723638 BFGS: 739 15:55:37 -486.456891 12.533410 BFGS: 740 15:55:37 -486.471564 12.381585 BFGS: 741 15:55:37 -486.484376 12.312341 BFGS: 742 15:55:37 -486.500874 12.253511 BFGS: 743 15:55:37 -486.522828 12.183604 BFGS: 744 15:55:37 -486.554160 12.047617 BFGS: 745 15:55:37 -486.591953 11.856931 BFGS: 746 15:55:37 -486.637139 11.607275 BFGS: 747 15:55:37 -486.693182 11.288710 BFGS: 748 15:55:37 -486.758451 10.909990 BFGS: 749 15:55:38 -486.832129 10.473530 BFGS: 750 15:55:38 -486.906862 10.019338 BFGS: 751 15:55:38 -486.971856 9.632985 BFGS: 752 15:55:38 -487.030304 9.374948 BFGS: 753 15:55:38 -487.085515 9.211446 BFGS: 754 15:55:38 -487.137758 9.095624 BFGS: 755 15:55:38 -487.191574 8.922941 BFGS: 756 15:55:38 -487.245320 8.654330 BFGS: 757 15:55:38 -487.289507 8.307647 BFGS: 758 15:55:38 -487.329017 7.939054 BFGS: 759 15:55:38 -487.372282 7.494318 BFGS: 760 15:55:38 -487.430096 6.957575 BFGS: 761 15:55:38 -487.489202 6.465023 BFGS: 762 15:55:38 -487.540134 6.144959 BFGS: 763 15:55:38 -487.589066 5.885077 BFGS: 764 15:55:38 -487.638044 5.665039 BFGS: 765 15:55:38 -487.687103 5.456983 BFGS: 766 15:55:38 -487.736640 5.261162 BFGS: 767 15:55:38 -487.786611 5.065536 BFGS: 768 15:55:38 -487.837522 4.871041 BFGS: 769 15:55:38 -487.889629 4.672294 BFGS: 770 15:55:38 -487.943195 4.468736 BFGS: 771 15:55:38 -487.998279 4.260860 BFGS: 772 15:55:38 -488.054750 4.044981 BFGS: 773 15:55:38 -488.112747 3.819349 BFGS: 774 15:55:38 -488.170849 3.584575 BFGS: 775 15:55:39 -488.228330 3.338271 BFGS: 776 15:55:39 -488.284017 3.081527 BFGS: 777 15:55:39 -488.336429 2.812633 BFGS: 778 15:55:39 -488.383470 2.534459 BFGS: 779 15:55:39 -488.421692 2.264480 BFGS: 780 15:55:39 -488.450035 1.982324 BFGS: 781 15:55:39 -488.463096 1.864478 BFGS: 782 15:55:39 -488.471386 1.877597 BFGS: 783 15:55:39 -488.480005 2.034535 BFGS: 784 15:55:39 -488.483942 2.122970 BFGS: 785 15:55:39 -488.486344 2.194792 BFGS: 786 15:55:39 -488.487891 2.163887 BFGS: 787 15:55:39 -488.489296 2.092969 BFGS: 788 15:55:39 -488.490253 1.962722 BFGS: 789 15:55:39 -488.490892 1.874771 BFGS: 790 15:55:39 -488.491238 1.796195 BFGS: 791 15:55:39 -488.491434 1.764505 BFGS: 792 15:55:39 -488.491550 1.741319 BFGS: 793 15:55:39 -488.491641 1.735347 BFGS: 794 15:55:39 -488.491708 1.735668 BFGS: 795 15:55:39 -488.491771 1.740694 BFGS: 796 15:55:39 -488.491824 1.743676 BFGS: 797 15:55:39 -488.491875 1.740535 BFGS: 798 15:55:39 -488.491917 1.732251 BFGS: 799 15:55:39 -488.491955 1.717931 BFGS: 800 15:55:39 -488.491987 1.705139 BFGS: 801 15:55:40 -488.492018 1.693326 BFGS: 802 15:55:40 -488.492039 1.690405 BFGS: 803 15:55:40 -488.492055 1.692155 BFGS: 804 15:55:40 -488.492064 1.696335 BFGS: 805 15:55:40 -488.492071 1.699828 BFGS: 806 15:55:40 -488.492075 1.701570 BFGS: 807 15:55:40 -488.492079 1.701650 BFGS: 808 15:55:40 -488.492081 1.700806 BFGS: 809 15:55:40 -488.492082 1.699022 BFGS: 810 15:55:40 -488.492083 1.698048 BFGS: 811 15:55:40 -488.492084 1.697063 BFGS: 812 15:55:40 -488.492084 1.696801 BFGS: 813 15:55:40 -488.492084 1.696515 BFGS: 814 15:55:40 -488.492085 1.696437 BFGS: 815 15:55:40 -488.492085 1.696231 BFGS: 816 15:55:40 -488.492085 1.696130 BFGS: 817 15:55:40 -488.492085 1.695926 BFGS: 818 15:55:40 -488.492085 1.695833 BFGS: 819 15:55:40 -488.492085 1.695711 BFGS: 820 15:55:40 -488.492085 1.695662 BFGS: 821 15:55:40 -488.492085 1.695673 BFGS: 822 15:55:40 -488.492085 1.695799 BFGS: 823 15:55:40 -488.492086 1.696100 BFGS: 824 15:55:40 -488.492088 1.696724 BFGS: 825 15:55:40 -488.492091 1.697961 BFGS: 826 15:55:40 -488.492099 1.700384 BFGS: 827 15:55:41 -488.492114 1.704697 BFGS: 828 15:55:41 -488.492135 1.710554 BFGS: 829 15:55:41 -488.492152 1.714985 BFGS: 830 15:55:41 -488.492158 1.715990 BFGS: 831 15:55:41 -488.492160 1.715850 BFGS: 832 15:55:41 -488.492161 1.716236 BFGS: 833 15:55:41 -488.492162 1.717244 BFGS: 834 15:55:41 -488.492163 1.718444 BFGS: 835 15:55:41 -488.492163 1.719385 BFGS: 836 15:55:41 -488.492164 1.719829 BFGS: 837 15:55:41 -488.492164 1.719902 BFGS: 838 15:55:41 -488.492164 1.719765 BFGS: 839 15:55:41 -488.492164 1.719570 BFGS: 840 15:55:41 -488.492164 1.719430 BFGS: 841 15:55:41 -488.492164 1.719349 BFGS: 842 15:55:41 -488.492164 1.719341 BFGS: 843 15:55:41 -488.492164 1.719374 BFGS: 844 15:55:41 -488.492164 1.719408 BFGS: 845 15:55:41 -488.492164 1.719476 BFGS: 846 15:55:41 -488.492164 1.719486 BFGS: 847 15:55:41 -488.492164 1.719491 BFGS: 848 15:55:41 -488.492164 1.719491 BFGS: 849 15:55:41 -488.492164 1.719487 BFGS: 850 15:55:41 -488.492164 1.719480 BFGS: 851 15:55:41 -488.492164 1.719467 BFGS: 852 15:55:41 -488.492164 1.719447 BFGS: 853 15:55:41 -488.492164 1.719415 BFGS: 854 15:55:42 -488.492164 1.719368 BFGS: 855 15:55:42 -488.492164 1.719297 BFGS: 856 15:55:42 -488.492164 1.719195 BFGS: 857 15:55:42 -488.492164 1.719047 BFGS: 858 15:55:42 -488.492165 1.718834 BFGS: 859 15:55:42 -488.492167 1.718530 BFGS: 860 15:55:42 -488.492171 1.718097 BFGS: 861 15:55:42 -488.492183 1.717476 BFGS: 862 15:55:42 -488.492214 1.716564 BFGS: 863 15:55:42 -488.492295 1.715163 BFGS: 864 15:55:42 -488.492505 1.712833 BFGS: 865 15:55:42 -488.493054 1.708508 BFGS: 866 15:55:42 -488.494482 1.699499 BFGS: 867 15:55:42 -488.498179 1.678948 BFGS: 868 15:55:42 -488.507596 1.629843 BFGS: 869 15:55:42 -488.530627 1.513477 BFGS: 870 15:55:42 -488.566115 1.350639 BFGS: 871 15:55:42 -488.604023 1.193390 BFGS: 872 15:55:42 -488.643884 1.036021 BFGS: 873 15:55:42 -488.683828 0.876450 BFGS: 874 15:55:42 -488.722095 0.712749 BFGS: 875 15:55:42 -488.756014 0.553365 BFGS: 876 15:55:42 -488.782140 0.424309 BFGS: 877 15:55:42 -488.800692 0.291623 BFGS: 878 15:55:42 -488.811828 0.176236 BFGS: 879 15:55:43 -488.814660 0.198034 BFGS: 880 15:55:43 -488.814710 0.191646 BFGS: 881 15:55:43 -488.814760 0.185241 BFGS: 882 15:55:43 -488.814771 0.181957 BFGS: 883 15:55:43 -488.814781 0.179509 BFGS: 884 15:55:43 -488.814787 0.179126 BFGS: 885 15:55:43 -488.814808 0.179856 BFGS: 886 15:55:43 -488.814847 0.181371 BFGS: 887 15:55:43 -488.814951 0.184799 BFGS: 888 15:55:43 -488.815199 0.189365 BFGS: 889 15:55:43 -488.815806 0.193304 BFGS: 890 15:55:43 -488.817170 0.195489 BFGS: 891 15:55:43 -488.819713 0.154444 BFGS: 892 15:55:43 -488.822434 0.097290 BFGS: 893 15:55:43 -488.824697 0.045591 BFGS: 894 15:55:43 -488.825043 0.011807 BFGS: 895 15:55:43 -488.825069 0.004000 BFGS: 896 15:55:43 -488.825070 0.001705 BFGS: 897 15:55:43 -488.825071 0.000511 BFGS: 898 15:55:43 -488.825071 0.000137 BFGS: 899 15:55:43 -488.825071 0.000035 BFGS: 900 15:55:43 -488.825071 0.000015 BFGS: 901 15:55:43 -488.825071 0.000004 BFGS: 902 15:55:43 -488.825071 0.000001 BFGS: 903 15:55:43 -488.825071 0.000000 BFGS: 904 15:55:43 -488.825071 0.000000 BFGS: 905 15:55:44 -488.825071 0.000000 BFGS: 906 15:55:44 -488.825071 0.000000 BFGS: 907 15:55:44 -488.825071 0.000000 BFGS: 908 15:55:44 -488.825071 0.000000 Minimization converged after 908 steps. Maximum force component: 9.104258314580026e-09 eV/Angstrom Maximum stress component: 5.919608422875954e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.33333330e-01 6.66666670e-01 9.16784038e-02] [3.33333330e-01 6.66666670e-01 1.69971251e-01] [3.33333330e-01 6.66666670e-01 2.49203860e-01] [3.33333330e-01 6.66666670e-01 9.83576958e-01] [3.33333330e-01 6.66666670e-01 3.68191215e-01] [3.33333330e-01 6.66666670e-01 9.06512053e-01] [3.33333330e-01 6.66666670e-01 6.87910492e-01] [3.33333330e-01 6.66666670e-01 5.36791932e-01] [3.33333330e-01 6.66666670e-01 6.11849832e-01] [9.99999997e-01 3.33333355e-09 6.00902687e-01] [9.99999997e-01 3.33333355e-09 6.79471542e-01] [9.99999997e-01 3.33333355e-09 5.18112943e-01] [9.99999997e-01 3.33333355e-09 1.58709091e-01] [9.99999997e-01 3.33333355e-09 9.64041463e-01] [9.99999997e-01 3.33333355e-09 3.87942957e-01] [9.99999997e-01 3.33333355e-09 4.01297569e-02] [9.99999997e-01 3.33333355e-09 3.11150024e-01] [9.99999997e-01 3.33333355e-09 2.33987271e-01] [6.66666663e-01 3.33333337e-01 6.99299766e-01] [6.66666663e-01 3.33333337e-01 1.04501252e-01] [6.66666663e-01 3.33333337e-01 1.80397599e-01] [6.66666663e-01 3.33333337e-01 3.75505652e-01] [6.66666663e-01 3.33333337e-01 4.52195280e-01] [6.66666663e-01 3.33333337e-01 5.29478279e-01] [6.66666663e-01 3.33333337e-01 6.21699605e-01] [6.66666663e-01 3.33333337e-01 9.73526231e-01] [3.33333330e-01 6.66666670e-01 2.10504613e-01] [3.33333330e-01 6.66666670e-01 3.26295419e-01] [3.33333330e-01 6.66666670e-01 1.30958565e-01] [3.33333330e-01 6.66666670e-01 4.99424011e-01] [3.33333330e-01 6.66666670e-01 5.28603816e-02] [3.33333330e-01 6.66666670e-01 5.74115735e-01] [3.33333330e-01 6.66666670e-01 6.49897328e-01] [3.33333330e-01 6.66666670e-01 7.26162665e-01] [3.33333330e-01 6.66666670e-01 9.45566632e-01] [9.99999997e-01 3.33333355e-09 1.92997485e-03] [9.99999997e-01 3.33333355e-09 3.50516389e-01] [9.99999997e-01 3.33333355e-09 4.72347886e-01] [9.99999997e-01 3.33333355e-09 9.24620359e-01] [9.99999997e-01 3.33333355e-09 5.56722132e-01] [9.99999997e-01 3.33333355e-09 6.38719122e-01] [9.99999997e-01 3.33333355e-09 1.96015732e-01] [9.99999997e-01 3.33333355e-09 1.17770455e-01] [9.99999997e-01 3.33333355e-09 2.72288341e-01] [6.66666663e-01 3.33333337e-01 5.83675446e-01] [6.66666663e-01 3.33333337e-01 4.90784531e-01] [6.66666663e-01 3.33333337e-01 6.61713806e-01] [6.66666663e-01 3.33333337e-01 6.66005422e-02] [6.66666663e-01 3.33333337e-01 4.13233741e-01] [6.66666663e-01 3.33333337e-01 8.87515166e-01] [6.66666663e-01 3.33333337e-01 1.43023900e-01] [6.66666663e-01 3.33333337e-01 3.36671201e-01]] cellpar = Cell([[3.4013089757496986, 2.1455491743290735e-17, 2.7935293240533803e-15], [-1.7006544878748493, 2.9456199791192716, 1.601849284849343e-14], [4.356950934581678e-14, 4.259058056496995e-13, 55.77731457505223]]) forces = [[-1.46314040e-24 -1.43026626e-23 -1.87309987e-09] [-5.14021431e-25 -5.02472291e-24 -6.58045856e-10] [-1.37004613e-24 -1.33926365e-23 -1.75392138e-09] [ 3.69453067e-25 3.61152119e-24 4.72970669e-10] [-5.15188222e-25 -5.03612866e-24 -6.59539571e-10] [ 2.60920490e-25 2.55058074e-24 3.34028188e-10] [-1.24031166e-24 -1.21244408e-23 -1.58783641e-09] [ 6.94352206e-24 6.78751356e-23 8.88903777e-09] [-1.48790225e-24 -1.45447175e-23 -1.90479978e-09] [-2.26734017e-24 -2.21639710e-23 -2.90262956e-09] [ 7.11163796e-24 6.95185220e-23 9.10425831e-09] [-8.79561633e-25 -8.59769004e-24 -1.12597067e-09] [-2.32462215e-24 -2.27239206e-23 -2.97596147e-09] [-2.96359118e-25 -2.89700460e-24 -3.79396417e-10] [-8.13253865e-25 -7.94981508e-24 -1.04112067e-09] [ 7.69756170e-25 7.52400217e-24 9.85362010e-10] [-9.99318763e-25 -9.76865861e-24 -1.27931936e-09] [-1.71654453e-24 -1.67785502e-23 -2.19735912e-09] [-3.97095142e-25 -3.88173126e-24 -5.08357817e-10] [-5.62861207e-27 -5.50214724e-26 -7.20570120e-12] [ 2.29433937e-24 2.24278967e-23 2.93719371e-09] [-8.39379611e-25 -8.20520256e-24 -1.07456663e-09] [-2.10772670e-24 -2.06037074e-23 -2.69829491e-09] [ 1.31920384e-24 1.28907640e-23 1.68824729e-09] [-1.44240896e-25 -1.41000062e-24 -1.84655966e-10] [ 7.08711007e-25 6.92787541e-24 9.07285791e-10] [-3.93201682e-25 -3.84367145e-24 -5.03373443e-10] [ 3.75119623e-25 3.66691358e-24 4.80224945e-10] [-4.88379756e-25 -4.77406738e-24 -6.25219601e-10] [-1.89134422e-24 -1.84884910e-23 -2.42128275e-09] [ 2.80498853e-24 2.74184364e-23 3.59077585e-09] [-4.41633956e-24 -4.31711233e-23 -5.65376027e-09] [-1.42660079e-24 -1.39454763e-23 -1.82632218e-09] [ 3.55856663e-25 3.47861202e-24 4.55564668e-10] [ 4.19892173e-26 4.10457948e-25 5.37542381e-11] [-2.58415325e-24 -2.52609195e-23 -3.30821096e-09] [-9.18806494e-25 -8.98162559e-24 -1.17624824e-09] [ 3.46890494e-24 3.39096487e-23 4.44086255e-09] [ 2.88564404e-25 2.82080879e-24 3.69417690e-10] [ 2.11539182e-24 2.06786276e-23 2.70810659e-09] [-1.63179868e-24 -1.59513509e-23 -2.08901477e-09] [-2.36930085e-25 -2.31606690e-24 -3.03315875e-10] [ 1.84412877e-24 1.80269450e-23 2.36083794e-09] [ 2.64221179e-24 2.58284603e-23 3.38253702e-09] [ 1.46910455e-24 1.43609640e-23 1.88073513e-09] [-2.21025531e-24 -2.16059484e-23 -2.82955002e-09] [-1.81709276e-24 -1.77626594e-23 -2.32622666e-09] [-1.50861074e-24 -1.47471496e-23 -1.93131062e-09] [ 2.60457999e-24 2.54605975e-23 3.33436111e-09] [-3.57987321e-25 -3.49974443e-24 -4.58328957e-10] [ 1.05486016e-24 1.03115934e-23 1.35042299e-09] [ 4.20456339e-25 4.11009438e-24 5.38264622e-10]] stress = [-2.73380480e-11 -2.73380480e-11 -5.91960842e-11 5.76133465e-25 3.98308909e-26 -2.89450504e-27] energy per atom = -9.400482128942938 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 2.8835668e-02] [3.3333333e-01 6.6666667e-01 1.4422163e-01] [3.3333333e-01 6.6666667e-01 2.5963231e-01] [3.3333333e-01 6.6666667e-01 9.5189324e-01] [3.3333333e-01 6.6666667e-01 3.7499268e-01] [3.3333333e-01 6.6666667e-01 7.9806851e-01] [3.3333333e-01 6.6666667e-01 7.2112098e-01] [3.3333333e-01 6.6666667e-01 5.2881677e-01] [3.3333333e-01 6.6666667e-01 6.0575738e-01] [0.0000000e+00 0.0000000e+00 4.9037518e-01] [0.0000000e+00 0.0000000e+00 7.5963290e-01] [0.0000000e+00 0.0000000e+00 1.0575893e-01] [0.0000000e+00 0.0000000e+00 8.7501533e-01] [0.0000000e+00 0.0000000e+00 4.1343502e-01] [0.0000000e+00 0.0000000e+00 6.4422107e-01] [0.0000000e+00 0.0000000e+00 9.9039918e-01] [0.0000000e+00 0.0000000e+00 2.9806933e-01] [0.0000000e+00 0.0000000e+00 2.2112218e-01] [6.6666667e-01 3.3333333e-01 8.3650718e-01] [6.6666667e-01 3.3333333e-01 6.7297487e-02] [6.6666667e-01 3.3333333e-01 1.8268336e-01] [6.6666667e-01 3.3333333e-01 3.3653072e-01] [6.6666667e-01 3.3333333e-01 4.5194166e-01] [6.6666667e-01 3.3333333e-01 5.6732297e-01] [6.6666667e-01 3.3333333e-01 6.8268243e-01] [6.6666667e-01 3.3333333e-01 9.1345333e-01] [3.3333333e-01 6.6666667e-01 2.3077476e-01] [3.3333333e-01 6.6666667e-01 3.4615571e-01] [3.3333333e-01 6.6666667e-01 1.1540095e-01] [3.3333333e-01 6.6666667e-01 5.0000282e-01] [3.3333333e-01 6.6666667e-01 1.0358196e-05] [3.3333333e-01 6.6666667e-01 5.7693163e-01] [3.3333333e-01 6.6666667e-01 6.9230339e-01] [3.3333333e-01 6.6666667e-01 7.6924783e-01] [3.3333333e-01 6.6666667e-01 9.2308362e-01] [0.0000000e+00 0.0000000e+00 8.4615939e-01] [0.0000000e+00 0.0000000e+00 9.6155162e-01] [0.0000000e+00 0.0000000e+00 3.8461646e-01] [0.0000000e+00 0.0000000e+00 4.6155047e-01] [0.0000000e+00 0.0000000e+00 6.1539642e-01] [0.0000000e+00 0.0000000e+00 7.3077736e-01] [0.0000000e+00 0.0000000e+00 1.9230859e-01] [0.0000000e+00 0.0000000e+00 7.6931313e-02] [0.0000000e+00 0.0000000e+00 2.6924619e-01] [6.6666667e-01 3.3333333e-01 6.5385711e-01] [6.6666667e-01 3.3333333e-01 5.3846720e-01] [6.6666667e-01 3.3333333e-01 3.8465706e-02] [6.6666667e-01 3.3333333e-01 8.0770050e-01] [6.6666667e-01 3.3333333e-01 4.2308835e-01] [6.6666667e-01 3.3333333e-01 8.8462115e-01] [6.6666667e-01 3.3333333e-01 1.5385860e-01] [6.6666667e-01 3.3333333e-01 3.0770507e-01]] spacegroup = 156 cell = [[3.7975, 0, 0], [-1.89875, 3.2887314708714, 0], [0, 0, 80.7027]] ========================================= Step Time Energy fmax BFGS: 0 15:55:50 -151.099028 3.226532 BFGS: 1 15:55:50 -151.541120 3.217757 BFGS: 2 15:55:50 -152.019007 3.207562 BFGS: 3 15:55:50 -152.495125 3.196720 BFGS: 4 15:55:51 -152.969430 3.185265 BFGS: 5 15:55:51 -153.441865 3.173218 BFGS: 6 15:55:51 -153.912369 3.160592 BFGS: 7 15:55:51 -154.380871 3.147395 BFGS: 8 15:55:51 -154.847300 3.133628 BFGS: 9 15:55:51 -155.311577 3.119289 BFGS: 10 15:55:51 -155.773623 3.104376 BFGS: 11 15:55:51 -156.233356 3.088880 BFGS: 12 15:55:52 -156.690689 3.072795 BFGS: 13 15:55:52 -157.145536 3.056112 BFGS: 14 15:55:52 -157.597808 3.038820 BFGS: 15 15:55:52 -158.047413 3.020909 BFGS: 16 15:55:52 -158.495314 3.002368 BFGS: 17 15:55:52 -158.943784 3.003277 BFGS: 18 15:55:52 -159.388654 2.983540 BFGS: 19 15:55:52 -159.830498 2.963134 BFGS: 20 15:55:52 -160.269275 2.944314 BFGS: 21 15:55:52 -160.704807 2.923224 BFGS: 22 15:55:52 -161.136954 2.900946 BFGS: 23 15:55:52 -161.565642 2.877886 BFGS: 24 15:55:52 -161.990772 2.854056 BFGS: 25 15:55:53 -162.412238 2.829457 BFGS: 26 15:55:53 -162.829930 2.804085 BFGS: 27 15:55:53 -163.243736 2.777932 BFGS: 28 15:55:53 -163.653539 2.750986 BFGS: 29 15:55:53 -164.059222 2.723235 BFGS: 30 15:55:53 -164.460662 2.694664 BFGS: 31 15:55:53 -164.857738 2.665259 BFGS: 32 15:55:53 -165.250322 2.635005 BFGS: 33 15:55:53 -165.638287 2.603886 BFGS: 34 15:55:53 -166.021502 2.571887 BFGS: 35 15:55:53 -166.399835 2.538990 BFGS: 36 15:55:53 -166.773149 2.505180 BFGS: 37 15:55:53 -167.141307 2.470439 BFGS: 38 15:55:53 -167.504168 2.434751 BFGS: 39 15:55:53 -167.861590 2.398098 BFGS: 40 15:55:53 -168.213452 2.360843 BFGS: 41 15:55:53 -168.559584 2.322210 BFGS: 42 15:55:53 -168.899832 2.282559 BFGS: 43 15:55:53 -169.234042 2.241870 BFGS: 44 15:55:53 -169.562056 2.200126 BFGS: 45 15:55:53 -169.883717 2.157307 BFGS: 46 15:55:53 -170.198860 2.113393 BFGS: 47 15:55:53 -170.507322 2.068365 BFGS: 48 15:55:54 -170.808935 2.022203 BFGS: 49 15:55:54 -171.103527 1.974887 BFGS: 50 15:55:54 -171.390925 1.926396 BFGS: 51 15:55:54 -171.670951 1.876710 BFGS: 52 15:55:54 -171.943426 1.825807 BFGS: 53 15:55:54 -172.208179 1.774211 BFGS: 54 15:55:54 -172.465173 1.721654 BFGS: 55 15:55:54 -172.714121 1.667218 BFGS: 56 15:55:54 -172.954750 1.611317 BFGS: 57 15:55:54 -173.186877 1.554046 BFGS: 58 15:55:54 -173.410307 1.495417 BFGS: 59 15:55:54 -173.624837 1.435415 BFGS: 60 15:55:54 -173.830264 1.374021 BFGS: 61 15:55:54 -174.026378 1.311212 BFGS: 62 15:55:54 -174.212967 1.246967 BFGS: 63 15:55:54 -174.389818 1.181263 BFGS: 64 15:55:55 -174.556711 1.114078 BFGS: 65 15:55:55 -174.713427 1.045390 BFGS: 66 15:55:55 -174.859741 0.975177 BFGS: 67 15:55:55 -174.995427 0.903419 BFGS: 68 15:55:55 -175.120256 0.830095 BFGS: 69 15:55:55 -175.234026 0.755458 BFGS: 70 15:55:55 -175.336552 0.679089 BFGS: 71 15:55:55 -175.427526 0.601030 BFGS: 72 15:55:55 -175.506712 0.521324 BFGS: 73 15:55:55 -175.573874 0.439946 BFGS: 74 15:55:55 -175.628782 0.356949 BFGS: 75 15:55:55 -175.671212 0.272358 BFGS: 76 15:55:55 -175.700953 0.186241 BFGS: 77 15:55:55 -175.717826 0.098764 BFGS: 78 15:55:55 -175.722001 0.026726 BFGS: 79 15:55:55 -175.722024 0.028128 BFGS: 80 15:55:56 -175.722355 0.042898 BFGS: 81 15:55:56 -175.722900 0.061107 BFGS: 82 15:55:56 -175.724428 0.101155 BFGS: 83 15:55:56 -175.726348 0.138528 BFGS: 84 15:55:56 -175.728448 0.175143 BFGS: 85 15:55:56 -175.731110 0.210442 BFGS: 86 15:55:56 -175.734728 0.244827 BFGS: 87 15:55:56 -175.739576 0.277767 BFGS: 88 15:55:56 -175.745911 0.310869 BFGS: 89 15:55:56 -175.753952 0.343036 BFGS: 90 15:55:56 -175.763867 0.375363 BFGS: 91 15:55:56 -175.775803 0.407872 BFGS: 92 15:55:56 -175.789916 0.441216 BFGS: 93 15:55:56 -175.806330 0.474458 BFGS: 94 15:55:56 -175.825157 0.508253 BFGS: 95 15:55:56 -175.846490 0.542059 BFGS: 96 15:55:57 -175.870409 0.575994 BFGS: 97 15:55:57 -175.896983 0.610106 BFGS: 98 15:55:57 -175.926287 0.644576 BFGS: 99 15:55:57 -175.958380 0.678724 BFGS: 100 15:55:57 -175.993351 0.713089 BFGS: 101 15:55:57 -176.031281 0.747588 BFGS: 102 15:55:57 -176.072266 0.782288 BFGS: 103 15:55:57 -176.116410 0.817182 BFGS: 104 15:55:57 -176.163845 0.852353 BFGS: 105 15:55:57 -176.214736 0.887834 BFGS: 106 15:55:57 -176.269280 0.924476 BFGS: 107 15:55:57 -176.327645 0.960430 BFGS: 108 15:55:57 -176.390227 0.997389 BFGS: 109 15:55:57 -176.457405 1.034478 BFGS: 110 15:55:57 -176.529721 1.072376 BFGS: 111 15:55:57 -176.607896 1.111146 BFGS: 112 15:55:58 -176.692961 1.150980 BFGS: 113 15:55:58 -176.786420 1.192148 BFGS: 114 15:55:58 -176.890556 1.235030 BFGS: 115 15:55:58 -177.009003 1.280275 BFGS: 116 15:55:58 -177.147877 1.328873 BFGS: 117 15:55:58 -177.318210 1.513666 BFGS: 118 15:55:58 -177.540785 1.957934 BFGS: 119 15:55:58 -177.857237 2.622165 BFGS: 120 15:55:58 -178.261717 3.420032 BFGS: 121 15:55:58 -178.715372 4.222864 BFGS: 122 15:55:58 -179.217720 4.979758 BFGS: 123 15:55:58 -179.764886 5.653810 BFGS: 124 15:55:58 -180.349507 6.222423 BFGS: 125 15:55:58 -180.962645 6.678423 BFGS: 126 15:55:58 -181.595513 7.027170 BFGS: 127 15:55:58 -182.240025 7.280639 BFGS: 128 15:55:59 -182.889249 7.451620 BFGS: 129 15:55:59 -183.536930 7.549414 BFGS: 130 15:55:59 -184.176424 7.580750 BFGS: 131 15:55:59 -184.808893 7.536955 BFGS: 132 15:55:59 -185.428604 7.405369 BFGS: 133 15:55:59 -186.031478 7.184228 BFGS: 134 15:55:59 -186.613731 6.875176 BFGS: 135 15:55:59 -187.172293 6.482994 BFGS: 136 15:55:59 -187.704817 6.015244 BFGS: 137 15:55:59 -188.210424 5.491410 BFGS: 138 15:55:59 -188.688554 4.923038 BFGS: 139 15:55:59 -189.139508 4.303699 BFGS: 140 15:55:59 -189.568314 3.669525 BFGS: 141 15:55:59 -189.981027 3.027674 BFGS: 142 15:55:59 -190.385212 2.401226 BFGS: 143 15:55:59 -190.749902 1.865343 BFGS: 144 15:56:00 -191.098935 2.054404 BFGS: 145 15:56:00 -191.448186 2.482197 BFGS: 146 15:56:00 -191.795497 2.946642 BFGS: 147 15:56:00 -192.143309 3.413867 BFGS: 148 15:56:00 -192.493419 3.888307 BFGS: 149 15:56:00 -192.847761 4.361903 BFGS: 150 15:56:00 -193.208287 4.827670 BFGS: 151 15:56:00 -193.577843 5.279389 BFGS: 152 15:56:00 -193.961750 5.712697 BFGS: 153 15:56:00 -194.365494 6.121796 BFGS: 154 15:56:00 -194.764500 6.474617 BFGS: 155 15:56:00 -195.162614 6.774982 BFGS: 156 15:56:00 -195.565073 7.029106 BFGS: 157 15:56:00 -195.976701 7.242840 BFGS: 158 15:56:00 -196.399096 7.420659 BFGS: 159 15:56:00 -196.830844 7.565641 BFGS: 160 15:56:01 -197.267973 7.680745 BFGS: 161 15:56:01 -197.690315 7.740250 BFGS: 162 15:56:01 -198.094790 7.746867 BFGS: 163 15:56:01 -198.490497 7.720924 BFGS: 164 15:56:01 -198.880282 7.668418 BFGS: 165 15:56:01 -199.265079 7.584467 BFGS: 166 15:56:01 -199.648591 7.463823 BFGS: 167 15:56:01 -200.032193 7.306166 BFGS: 168 15:56:01 -200.392361 7.129266 BFGS: 169 15:56:01 -200.747563 6.937955 BFGS: 170 15:56:01 -201.112219 6.724276 BFGS: 171 15:56:01 -201.497153 6.485996 BFGS: 172 15:56:01 -201.908441 6.217806 BFGS: 173 15:56:01 -202.348029 5.891983 BFGS: 174 15:56:01 -202.811621 5.508864 BFGS: 175 15:56:01 -203.286988 5.062988 BFGS: 176 15:56:02 -203.749521 4.576338 BFGS: 177 15:56:02 -204.150737 4.503382 BFGS: 178 15:56:02 -204.523171 4.817014 BFGS: 179 15:56:02 -204.885908 5.112816 BFGS: 180 15:56:02 -205.253514 5.406467 BFGS: 181 15:56:02 -205.631422 5.703752 BFGS: 182 15:56:02 -206.022520 6.008784 BFGS: 183 15:56:02 -206.430007 6.322488 BFGS: 184 15:56:02 -206.857902 6.647158 BFGS: 185 15:56:02 -207.311301 6.983507 BFGS: 186 15:56:02 -207.797266 7.333076 BFGS: 187 15:56:02 -208.324251 7.696587 BFGS: 188 15:56:02 -208.854030 8.046001 BFGS: 189 15:56:02 -209.375381 8.365669 BFGS: 190 15:56:02 -209.891845 8.665931 BFGS: 191 15:56:03 -210.409090 8.956525 BFGS: 192 15:56:03 -210.894758 9.010405 BFGS: 193 15:56:03 -211.404597 9.070875 BFGS: 194 15:56:03 -211.943647 9.048323 BFGS: 195 15:56:03 -212.521938 8.891900 BFGS: 196 15:56:03 -213.135341 9.169568 BFGS: 197 15:56:03 -213.774552 10.130361 BFGS: 198 15:56:03 -214.382267 11.079864 BFGS: 199 15:56:03 -214.992267 12.064822 BFGS: 200 15:56:03 -215.674267 13.206273 BFGS: 201 15:56:03 -216.392536 14.357535 BFGS: 202 15:56:03 -217.106962 15.409426 BFGS: 203 15:56:03 -217.802571 16.296117 BFGS: 204 15:56:03 -218.501304 17.008855 BFGS: 205 15:56:04 -219.178166 17.500124 BFGS: 206 15:56:04 -219.862178 17.799578 BFGS: 207 15:56:04 -220.533342 17.903540 BFGS: 208 15:56:04 -221.216927 17.853450 BFGS: 209 15:56:04 -221.899834 17.678017 BFGS: 210 15:56:04 -222.667360 17.414145 BFGS: 211 15:56:04 -223.496899 17.074866 BFGS: 212 15:56:04 -224.413068 16.674014 BFGS: 213 15:56:04 -225.414194 16.218680 BFGS: 214 15:56:04 -226.475020 15.708103 BFGS: 215 15:56:04 -227.549881 15.137757 BFGS: 216 15:56:04 -228.490564 14.564305 BFGS: 217 15:56:04 -229.336793 13.971108 BFGS: 218 15:56:04 -230.081178 13.382157 BFGS: 219 15:56:05 -230.744924 12.816302 BFGS: 220 15:56:05 -231.345020 12.294094 BFGS: 221 15:56:05 -231.906125 11.815306 BFGS: 222 15:56:05 -232.450059 11.361757 BFGS: 223 15:56:05 -232.991639 11.039953 BFGS: 224 15:56:05 -233.532573 10.993008 BFGS: 225 15:56:05 -234.076238 10.940074 BFGS: 226 15:56:05 -234.629978 10.880643 BFGS: 227 15:56:05 -235.202056 10.825072 BFGS: 228 15:56:05 -235.802107 10.770915 BFGS: 229 15:56:05 -236.440020 10.706081 BFGS: 230 15:56:05 -237.123657 10.627302 BFGS: 231 15:56:05 -237.855215 11.458788 BFGS: 232 15:56:05 -238.623013 12.482365 BFGS: 233 15:56:05 -239.384944 13.427181 BFGS: 234 15:56:06 -240.141012 14.274375 BFGS: 235 15:56:06 -240.922005 15.027435 BFGS: 236 15:56:06 -241.721198 15.614229 BFGS: 237 15:56:06 -242.603991 16.021075 BFGS: 238 15:56:06 -243.583931 16.288311 BFGS: 239 15:56:06 -244.543562 16.464160 BFGS: 240 15:56:06 -245.496448 16.582434 BFGS: 241 15:56:06 -246.462186 17.761675 BFGS: 242 15:56:06 -247.473222 19.993921 BFGS: 243 15:56:06 -248.566794 22.107058 BFGS: 244 15:56:06 -249.777335 24.054391 BFGS: 245 15:56:06 -251.053461 25.723238 BFGS: 246 15:56:06 -252.342787 27.127859 BFGS: 247 15:56:06 -253.656997 28.284268 BFGS: 248 15:56:07 -254.988127 29.290133 BFGS: 249 15:56:07 -256.305088 29.917712 BFGS: 250 15:56:07 -257.626065 30.621162 BFGS: 251 15:56:07 -258.996880 30.456068 BFGS: 252 15:56:07 -260.373088 31.460410 BFGS: 253 15:56:07 -261.842779 30.294564 BFGS: 254 15:56:07 -263.312452 30.829455 BFGS: 255 15:56:07 -264.875890 30.228438 BFGS: 256 15:56:07 -266.517991 29.685821 BFGS: 257 15:56:07 -268.238457 29.213521 BFGS: 258 15:56:07 -270.092281 27.920936 BFGS: 259 15:56:07 -272.027660 27.329280 BFGS: 260 15:56:07 -274.039783 25.980811 BFGS: 261 15:56:07 -275.931563 24.882813 BFGS: 262 15:56:07 -277.801921 23.531392 BFGS: 263 15:56:08 -279.540023 22.242337 BFGS: 264 15:56:08 -281.205080 20.881878 BFGS: 265 15:56:08 -282.621174 19.678281 BFGS: 266 15:56:08 -283.870331 18.577291 BFGS: 267 15:56:08 -285.000282 17.561080 BFGS: 268 15:56:08 -286.045108 16.608536 BFGS: 269 15:56:08 -287.027652 15.704410 BFGS: 270 15:56:08 -287.961767 14.839043 BFGS: 271 15:56:08 -288.855126 14.008865 BFGS: 272 15:56:08 -289.709414 13.209397 BFGS: 273 15:56:08 -290.524247 12.439111 BFGS: 274 15:56:08 -291.298916 11.694663 BFGS: 275 15:56:08 -292.035985 10.975472 BFGS: 276 15:56:08 -292.738318 10.284754 BFGS: 277 15:56:09 -293.410208 9.624744 BFGS: 278 15:56:09 -294.054588 8.998764 BFGS: 279 15:56:09 -294.673198 8.549043 BFGS: 280 15:56:09 -295.267644 8.146903 BFGS: 281 15:56:09 -295.839670 7.782694 BFGS: 282 15:56:09 -296.389932 7.449293 BFGS: 283 15:56:09 -296.920817 7.144369 BFGS: 284 15:56:09 -297.433043 6.866053 BFGS: 285 15:56:09 -297.927826 6.611549 BFGS: 286 15:56:09 -298.405463 6.378087 BFGS: 287 15:56:09 -298.867265 6.167458 BFGS: 288 15:56:09 -299.313410 5.979037 BFGS: 289 15:56:09 -299.744823 5.808900 BFGS: 290 15:56:09 -300.162805 5.658394 BFGS: 291 15:56:09 -300.568531 5.525846 BFGS: 292 15:56:10 -300.962606 5.489788 BFGS: 293 15:56:10 -301.347065 5.504754 BFGS: 294 15:56:10 -301.721898 5.519108 BFGS: 295 15:56:10 -302.089955 5.531655 BFGS: 296 15:56:10 -302.450229 5.540078 BFGS: 297 15:56:10 -302.803669 5.542608 BFGS: 298 15:56:10 -303.150189 5.537948 BFGS: 299 15:56:10 -303.489628 5.523930 BFGS: 300 15:56:10 -303.821035 5.500492 BFGS: 301 15:56:10 -304.143632 5.463841 BFGS: 302 15:56:10 -304.457173 5.413155 BFGS: 303 15:56:10 -304.761273 5.346812 BFGS: 304 15:56:10 -305.056601 5.265500 BFGS: 305 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1284 15:57:45 -688.875012 5.231283 BFGS: 1285 15:57:46 -688.988809 5.028459 BFGS: 1286 15:57:46 -689.104185 4.769778 BFGS: 1287 15:57:46 -689.221165 4.443833 BFGS: 1288 15:57:46 -689.339884 4.009620 BFGS: 1289 15:57:46 -689.458637 3.427752 BFGS: 1290 15:57:46 -689.574855 2.695975 BFGS: 1291 15:57:47 -689.684769 2.722954 BFGS: 1292 15:57:47 -689.791007 2.721122 BFGS: 1293 15:57:47 -689.896549 2.675442 BFGS: 1294 15:57:47 -690.004296 2.636306 BFGS: 1295 15:57:47 -690.114537 2.638712 BFGS: 1296 15:57:47 -690.226242 2.808086 BFGS: 1297 15:57:48 -690.336711 2.761904 BFGS: 1298 15:57:48 -690.443272 2.526123 BFGS: 1299 15:57:48 -690.543055 2.335046 BFGS: 1300 15:57:48 -690.634953 2.245770 BFGS: 1301 15:57:48 -690.718665 2.171937 BFGS: 1302 15:57:48 -690.794468 2.102318 BFGS: 1303 15:57:49 -690.863742 2.151427 BFGS: 1304 15:57:49 -690.927756 2.193258 BFGS: 1305 15:57:49 -690.988007 2.215424 BFGS: 1306 15:57:49 -691.045864 2.243400 BFGS: 1307 15:57:49 -691.102673 2.301385 BFGS: 1308 15:57:49 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0.526006 BFGS: 1333 15:57:54 -691.717581 0.508370 BFGS: 1334 15:57:54 -691.718405 0.467521 BFGS: 1335 15:57:54 -691.718893 0.406891 BFGS: 1336 15:57:54 -691.719198 0.343477 BFGS: 1337 15:57:54 -691.719376 0.310398 BFGS: 1338 15:57:55 -691.719494 0.307657 BFGS: 1339 15:57:55 -691.719576 0.324377 BFGS: 1340 15:57:55 -691.719650 0.352766 BFGS: 1341 15:57:55 -691.719712 0.372787 BFGS: 1342 15:57:55 -691.719801 0.399708 BFGS: 1343 15:57:55 -691.719857 0.400509 BFGS: 1344 15:57:56 -691.719956 0.390753 BFGS: 1345 15:57:56 -691.719991 0.393778 BFGS: 1346 15:57:56 -691.720054 0.416480 BFGS: 1347 15:57:56 -691.720071 0.421941 BFGS: 1348 15:57:56 -691.720124 0.455774 BFGS: 1349 15:57:56 -691.720142 0.464606 BFGS: 1350 15:57:57 -691.720168 0.483264 BFGS: 1351 15:57:57 -691.720177 0.480077 BFGS: 1352 15:57:57 -691.720199 0.454018 BFGS: 1353 15:57:57 -691.720206 0.457104 BFGS: 1354 15:57:57 -691.720213 0.452833 BFGS: 1355 15:57:58 -691.720215 0.446650 BFGS: 1356 15:57:58 -691.720216 0.441323 BFGS: 1357 15:57:58 -691.720217 0.439208 BFGS: 1358 15:57:58 -691.720218 0.438727 BFGS: 1359 15:57:58 -691.720219 0.439307 BFGS: 1360 15:57:58 -691.720220 0.439836 BFGS: 1361 15:57:58 -691.720221 0.439457 BFGS: 1362 15:57:59 -691.720223 0.437441 BFGS: 1363 15:57:59 -691.720227 0.433601 BFGS: 1364 15:57:59 -691.720231 0.428737 BFGS: 1365 15:57:59 -691.720238 0.424638 BFGS: 1366 15:57:59 -691.720248 0.422176 BFGS: 1367 15:57:59 -691.720267 0.421696 BFGS: 1368 15:58:00 -691.720310 0.423581 BFGS: 1369 15:58:00 -691.720409 0.427545 BFGS: 1370 15:58:00 -691.720620 0.430227 BFGS: 1371 15:58:00 -691.720986 0.420998 BFGS: 1372 15:58:01 -691.721412 0.388244 BFGS: 1373 15:58:01 -691.721656 0.347445 BFGS: 1374 15:58:01 -691.721718 0.327498 BFGS: 1375 15:58:01 -691.721730 0.324238 BFGS: 1376 15:58:01 -691.721736 0.323449 BFGS: 1377 15:58:01 -691.721740 0.323323 BFGS: 1378 15:58:02 -691.721743 0.322291 BFGS: 1379 15:58:02 -691.721744 0.322189 BFGS: 1380 15:58:02 -691.721753 0.321773 BFGS: 1381 15:58:02 -691.721761 0.321792 BFGS: 1382 15:58:02 -691.721793 0.321718 BFGS: 1383 15:58:02 -691.721856 0.320464 BFGS: 1384 15:58:03 -691.722012 0.314864 BFGS: 1385 15:58:03 -691.722341 0.327717 BFGS: 1386 15:58:03 -691.722897 0.340647 BFGS: 1387 15:58:03 -691.723537 0.334398 BFGS: 1388 15:58:03 -691.724223 0.319396 BFGS: 1389 15:58:04 -691.724810 0.287993 BFGS: 1390 15:58:04 -691.725285 0.175980 BFGS: 1391 15:58:04 -691.725418 0.110014 BFGS: 1392 15:58:04 -691.725444 0.100679 BFGS: 1393 15:58:04 -691.725453 0.107356 BFGS: 1394 15:58:05 -691.725454 0.107927 BFGS: 1395 15:58:05 -691.725454 0.107420 BFGS: 1396 15:58:05 -691.725454 0.106734 BFGS: 1397 15:58:05 -691.725455 0.105340 BFGS: 1398 15:58:06 -691.725455 0.105087 BFGS: 1399 15:58:06 -691.725455 0.103980 BFGS: 1400 15:58:06 -691.725455 0.103498 BFGS: 1401 15:58:06 -691.725455 0.105571 BFGS: 1402 15:58:06 -691.725457 0.110501 BFGS: 1403 15:58:06 -691.725460 0.118855 BFGS: 1404 15:58:06 -691.725468 0.131809 BFGS: 1405 15:58:06 -691.725489 0.152875 BFGS: 1406 15:58:06 -691.725548 0.186988 BFGS: 1407 15:58:07 -691.725713 0.266261 BFGS: 1408 15:58:07 -691.726044 0.397692 BFGS: 1409 15:58:07 -691.726658 0.466399 BFGS: 1410 15:58:07 -691.728459 0.594255 BFGS: 1411 15:58:07 -691.730387 0.708203 BFGS: 1412 15:58:07 -691.731791 0.759794 BFGS: 1413 15:58:07 -691.733261 0.813765 BFGS: 1414 15:58:07 -691.735028 0.868615 BFGS: 1415 15:58:07 -691.737313 0.911745 BFGS: 1416 15:58:07 -691.739692 0.963245 BFGS: 1417 15:58:08 -691.742369 1.012457 BFGS: 1418 15:58:08 -691.745665 1.056693 BFGS: 1419 15:58:08 -691.749523 1.097614 BFGS: 1420 15:58:08 -691.753933 1.134643 BFGS: 1421 15:58:08 -691.758839 1.167847 BFGS: 1422 15:58:08 -691.764304 1.199132 BFGS: 1423 15:58:08 -691.770592 1.227345 BFGS: 1424 15:58:08 -691.777707 1.251737 BFGS: 1425 15:58:08 -691.785816 1.271981 BFGS: 1426 15:58:08 -691.794892 1.290768 BFGS: 1427 15:58:08 -691.805278 1.307470 BFGS: 1428 15:58:09 -691.817322 1.321082 BFGS: 1429 15:58:09 -691.830867 1.333111 BFGS: 1430 15:58:09 -691.846745 1.342092 BFGS: 1431 15:58:09 -691.864539 1.351202 BFGS: 1432 15:58:09 -691.884858 1.358043 BFGS: 1433 15:58:09 -691.907843 1.366745 BFGS: 1434 15:58:09 -691.935011 1.449515 BFGS: 1435 15:58:09 -691.965676 1.553625 BFGS: 1436 15:58:09 -692.000238 1.662787 BFGS: 1437 15:58:09 -692.040536 1.773732 BFGS: 1438 15:58:09 -692.086927 1.894434 BFGS: 1439 15:58:10 -692.140188 2.018854 BFGS: 1440 15:58:10 -692.201016 2.143536 BFGS: 1441 15:58:10 -692.271379 2.282037 BFGS: 1442 15:58:10 -692.352496 2.419363 BFGS: 1443 15:58:10 -692.442419 2.558619 BFGS: 1444 15:58:10 -692.544071 2.700389 BFGS: 1445 15:58:10 -692.657060 2.842708 BFGS: 1446 15:58:10 -692.780374 2.983101 BFGS: 1447 15:58:10 -692.913926 3.111343 BFGS: 1448 15:58:10 -693.049623 3.209752 BFGS: 1449 15:58:10 -693.156100 3.225724 BFGS: 1450 15:58:10 -693.250215 3.147682 BFGS: 1451 15:58:10 -693.314149 2.996913 BFGS: 1452 15:58:10 -693.364604 2.779959 BFGS: 1453 15:58:10 -693.409404 2.475855 BFGS: 1454 15:58:10 -693.437822 2.193303 BFGS: 1455 15:58:11 -693.454433 2.020071 BFGS: 1456 15:58:11 -693.465624 2.047465 BFGS: 1457 15:58:11 -693.474476 2.067733 BFGS: 1458 15:58:11 -693.482005 2.084686 BFGS: 1459 15:58:11 -693.488881 2.097453 BFGS: 1460 15:58:11 -693.495285 2.109007 BFGS: 1461 15:58:11 -693.501453 2.117513 BFGS: 1462 15:58:11 -693.507403 2.125921 BFGS: 1463 15:58:11 -693.513210 2.130549 BFGS: 1464 15:58:11 -693.518858 2.134067 BFGS: 1465 15:58:11 -693.524412 2.135074 BFGS: 1466 15:58:11 -693.529854 2.134905 BFGS: 1467 15:58:11 -693.535233 2.132211 BFGS: 1468 15:58:11 -693.540523 2.128352 BFGS: 1469 15:58:11 -693.545763 2.122007 BFGS: 1470 15:58:11 -693.550926 2.114523 BFGS: 1471 15:58:11 -693.556045 2.104619 BFGS: 1472 15:58:11 -693.561092 2.093594 BFGS: 1473 15:58:12 -693.566096 2.080247 BFGS: 1474 15:58:12 -693.571031 2.065789 BFGS: 1475 15:58:12 -693.575921 2.049131 BFGS: 1476 15:58:12 -693.580743 2.031366 BFGS: 1477 15:58:12 -693.585516 2.011540 BFGS: 1478 15:58:12 -693.590220 1.990611 BFGS: 1479 15:58:12 -693.594871 1.967763 BFGS: 1480 15:58:12 -693.599451 1.943819 BFGS: 1481 15:58:12 -693.603974 1.918096 BFGS: 1482 15:58:12 -693.608424 1.891288 BFGS: 1483 15:58:12 -693.612828 1.864124 BFGS: 1484 15:58:12 -693.617140 1.837516 BFGS: 1485 15:58:12 -693.621395 1.807605 BFGS: 1486 15:58:12 -693.625567 1.776108 BFGS: 1487 15:58:12 -693.629668 1.742923 BFGS: 1488 15:58:12 -693.633683 1.708487 BFGS: 1489 15:58:12 -693.637620 1.672571 BFGS: 1490 15:58:12 -693.641468 1.635758 BFGS: 1491 15:58:12 -693.645232 1.597584 BFGS: 1492 15:58:13 -693.648903 1.558544 BFGS: 1493 15:58:13 -693.652485 1.518264 BFGS: 1494 15:58:13 -693.655970 1.477122 BFGS: 1495 15:58:13 -693.659359 1.434839 BFGS: 1496 15:58:13 -693.662648 1.391700 BFGS: 1497 15:58:13 -693.665837 1.347500 BFGS: 1498 15:58:13 -693.668921 1.302453 BFGS: 1499 15:58:13 -693.671901 1.256535 BFGS: 1500 15:58:13 -693.674770 1.209676 BFGS: 1501 15:58:13 -693.677529 1.161850 BFGS: 1502 15:58:13 -693.680174 1.113224 BFGS: 1503 15:58:13 -693.682705 1.063666 BFGS: 1504 15:58:13 -693.685118 1.013308 BFGS: 1505 15:58:13 -693.687412 0.962050 BFGS: 1506 15:58:13 -693.689588 0.909988 BFGS: 1507 15:58:13 -693.691647 0.859029 BFGS: 1508 15:58:13 -693.693576 0.805415 BFGS: 1509 15:58:13 -693.695379 0.752575 BFGS: 1510 15:58:14 -693.697048 0.696881 BFGS: 1511 15:58:14 -693.698585 0.640697 BFGS: 1512 15:58:14 -693.699988 0.583475 BFGS: 1513 15:58:14 -693.701253 0.525427 BFGS: 1514 15:58:14 -693.702379 0.466331 BFGS: 1515 15:58:14 -693.703363 0.406235 BFGS: 1516 15:58:14 -693.704202 0.344917 BFGS: 1517 15:58:14 -693.704893 0.282318 BFGS: 1518 15:58:14 -693.705433 0.218087 BFGS: 1519 15:58:14 -693.705817 0.151872 BFGS: 1520 15:58:14 -693.706040 0.082541 BFGS: 1521 15:58:14 -693.706099 0.049269 BFGS: 1522 15:58:14 -693.706105 0.044589 BFGS: 1523 15:58:14 -693.706133 0.006410 BFGS: 1524 15:58:14 -693.706136 0.003420 BFGS: 1525 15:58:14 -693.706136 0.002295 BFGS: 1526 15:58:14 -693.706136 0.000401 BFGS: 1527 15:58:15 -693.706136 0.000331 BFGS: 1528 15:58:15 -693.706136 0.000128 BFGS: 1529 15:58:15 -693.706136 0.000078 BFGS: 1530 15:58:15 -693.706136 0.000021 BFGS: 1531 15:58:15 -693.706136 0.000007 BFGS: 1532 15:58:15 -693.706136 0.000002 BFGS: 1533 15:58:15 -693.706136 0.000001 BFGS: 1534 15:58:15 -693.706136 0.000000 BFGS: 1535 15:58:15 -693.706136 0.000000 BFGS: 1536 15:58:15 -693.706136 0.000000 BFGS: 1537 15:58:15 -693.706136 0.000000 BFGS: 1538 15:58:15 -693.706136 0.000000 Minimization converged after 1538 steps. Maximum force component: 4.6226958972137944e-09 eV/Angstrom Maximum stress component: 5.269082382406487e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.33333330e-01 6.66666670e-01 1.60635617e-02] [3.33333330e-01 6.66666670e-01 2.86458326e-01] [3.33333330e-01 6.66666670e-01 3.69945690e-01] [3.33333330e-01 6.66666670e-01 9.57501048e-01] [3.33333330e-01 6.66666670e-01 4.53433299e-01] [3.33333330e-01 6.66666670e-01 7.64774989e-01] [3.33333330e-01 6.66666670e-01 7.06065672e-01] [3.33333330e-01 6.66666670e-01 5.81041261e-01] [3.33333330e-01 6.66666670e-01 6.22582638e-01] [9.99999997e-01 3.33333342e-09 5.93385556e-01] [9.99999997e-01 3.33333342e-09 7.35417874e-01] [9.99999997e-01 3.33333342e-09 2.74024226e-01] [9.99999997e-01 3.33333342e-09 8.19060609e-01] [9.99999997e-01 3.33333342e-09 4.82646590e-01] [9.99999997e-01 3.33333342e-09 6.76856783e-01] [9.99999997e-01 3.33333342e-09 9.86710839e-01] [9.99999997e-01 3.33333342e-09 3.99159128e-01] [9.99999997e-01 3.33333342e-09 3.57515864e-01] [6.66666663e-01 3.33333337e-01 8.06621841e-01] [6.66666663e-01 3.33333337e-01 4.54267097e-02] [6.66666663e-01 3.33333337e-01 3.15671742e-01] [6.66666663e-01 3.33333337e-01 4.41003522e-01] [6.66666663e-01 3.33333337e-01 5.24656862e-01] [6.66666663e-01 3.33333337e-01 5.68692276e-01] [6.66666663e-01 3.33333337e-01 6.64426981e-01] [6.66666663e-01 3.33333337e-01 9.45066918e-01] [3.33333330e-01 6.66666670e-01 3.43864549e-01] [3.33333330e-01 6.66666670e-01 4.27352179e-01] [3.33333330e-01 6.66666670e-01 2.60239523e-01] [3.33333330e-01 6.66666670e-01 5.55045027e-01] [3.33333330e-01 6.66666670e-01 3.67551532e-04] [3.33333330e-01 6.66666670e-01 6.06913055e-01] [3.33333330e-01 6.66666670e-01 6.90398928e-01] [3.33333330e-01 6.66666670e-01 7.49074905e-01] [3.33333330e-01 6.66666670e-01 9.31282215e-01] [9.99999997e-01 3.33333342e-09 7.92969222e-01] [9.99999997e-01 3.33333342e-09 9.71044016e-01] [9.99999997e-01 3.33333342e-09 4.66975445e-01] [9.99999997e-01 3.33333342e-09 5.10887637e-01] [9.99999997e-01 3.33333342e-09 6.50775638e-01] [9.99999997e-01 3.33333342e-09 7.19722134e-01] [9.99999997e-01 3.33333342e-09 3.29429126e-01] [9.99999997e-01 3.33333342e-09 5.93173562e-02] [9.99999997e-01 3.33333342e-09 3.83487653e-01] [6.66666663e-01 3.33333337e-01 6.36340131e-01] [6.66666663e-01 3.33333337e-01 5.40503911e-01] [6.66666663e-01 3.33333337e-01 2.97219564e-02] [6.66666663e-01 3.33333337e-01 7.78533462e-01] [6.66666663e-01 3.33333337e-01 4.96407327e-01] [6.66666663e-01 3.33333337e-01 8.32845725e-01] [6.66666663e-01 3.33333337e-01 3.00000897e-01] [6.66666663e-01 3.33333337e-01 4.12916662e-01]] cellpar = Cell([[2.097745950153961, 1.903377298239127e-17, 5.077785214238582e-15], [-1.0488729750769805, 1.816701283519335, 6.614600658483935e-15], [3.341017840777521e-14, -1.2978549618008788e-13, 134.61755514719752]]) forces = [[-3.06698860e-25 1.19140530e-24 -1.23576265e-09] [ 2.87569287e-25 -1.11709438e-24 1.15868505e-09] [ 4.26188502e-25 -1.65572046e-24 1.71742820e-09] [ 5.23371268e-25 -2.03309299e-24 2.10878732e-09] [-2.30931991e-25 8.97080603e-25 -9.30479916e-10] [ 3.22253276e-26 -1.25182814e-25 1.29843510e-10] [ 9.12200009e-26 -3.54327440e-25 3.67511519e-10] [ 1.94384596e-25 -7.55534507e-25 7.83790747e-10] [ 3.35506841e-25 -1.30331306e-24 1.35183686e-09] [-1.39083344e-26 5.40284479e-26 -5.60399873e-11] [ 2.51286344e-25 -9.76149316e-25 1.01249245e-09] [ 8.57100131e-27 -3.32949930e-26 3.45346028e-11] [-5.51000864e-26 2.14042319e-25 -2.22011353e-10] [-2.12095663e-25 8.23900254e-25 -8.54574981e-10] [ 2.02451429e-26 -7.88576046e-26 8.18569845e-11] [-4.26054817e-26 1.65505659e-25 -1.71667619e-10] [ 7.34239173e-25 -2.85223246e-24 2.95842426e-09] [ 2.82499806e-25 -1.09754599e-24 1.13847227e-09] [ 7.45234747e-26 -2.89494597e-25 3.00272805e-10] [ 1.33869758e-25 -5.20031732e-25 5.39393094e-10] [-8.63810065e-25 3.35556478e-24 -3.48049620e-09] [ 6.59649047e-25 -2.56247895e-24 2.65788290e-09] [-6.09648485e-25 2.36823772e-24 -2.45640985e-09] [ 3.71441362e-25 -1.44290464e-24 1.49662559e-09] [ 6.84786525e-26 -2.66225954e-25 2.76201267e-10] [-5.18102909e-25 2.01262748e-24 -2.08755985e-09] [-3.40251434e-25 1.32172160e-24 -1.37092284e-09] [-7.07605788e-25 2.74877216e-24 -2.85111202e-09] [-4.45721332e-26 1.73153903e-25 -1.79600616e-10] [-2.74062015e-25 1.06462391e-24 -1.10426104e-09] [ 1.14727909e-24 -4.45675790e-24 4.62269590e-09] [-4.64202479e-25 1.80324536e-24 -1.87038220e-09] [-1.47259105e-25 5.72070758e-25 -5.93377519e-10] [ 3.49978410e-26 -1.35952945e-25 1.41014625e-10] [ 2.42887592e-25 -9.43523444e-25 9.78651875e-10] [-1.62165494e-25 6.29976258e-25 -6.53438905e-10] [-6.50507020e-25 2.52697003e-24 -2.62105195e-09] [-3.50035530e-25 1.35977798e-24 -1.41041196e-09] [ 5.07084893e-25 -1.96984486e-24 2.04319231e-09] [ 4.12918142e-25 -1.60406187e-24 1.66379875e-09] [-5.19031247e-25 2.01622728e-24 -2.09129367e-09] [ 4.20928618e-25 -1.63514331e-24 1.69602152e-09] [ 2.20321283e-25 -8.55862148e-25 8.87726852e-10] [-6.45344045e-25 2.50690960e-24 -2.60024465e-09] [-3.24636833e-25 1.26108732e-24 -1.30803901e-09] [ 2.44921030e-25 -9.51422559e-25 9.86845084e-10] [-7.49821250e-25 2.91276275e-24 -3.02120816e-09] [ 1.79652259e-26 -6.97878870e-26 7.23861680e-11] [ 4.31249172e-25 -1.67527934e-24 1.73766772e-09] [ 8.33276175e-26 -3.23695254e-25 3.35746790e-10] [ 2.66715926e-25 -1.03608722e-24 1.07466190e-09] [-2.93873598e-25 1.14158417e-24 -1.18408662e-09]] stress = [ 5.26908238e-11 5.26908238e-11 3.06191825e-12 3.50790787e-26 -1.99814988e-26 -1.54840817e-26] energy per atom = -13.340502611845741 =============================================== 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] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1