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 16:35:36 -151.091931 3.219928 BFGS: 1 16:35:36 -151.533452 3.210926 BFGS: 2 16:35:36 -152.011729 3.200510 BFGS: 3 16:35:36 -152.488257 3.189479 BFGS: 4 16:35:36 -152.962986 3.177859 BFGS: 5 16:35:36 -153.435855 3.165663 BFGS: 6 16:35:36 -153.906799 3.152898 BFGS: 7 16:35:37 -154.375748 3.139569 BFGS: 8 16:35:37 -154.842627 3.125673 BFGS: 9 16:35:37 -155.307357 3.111207 BFGS: 10 16:35:37 -155.769858 3.096166 BFGS: 11 16:35:37 -156.230047 3.080540 BFGS: 12 16:35:37 -156.687837 3.064323 BFGS: 13 16:35:37 -157.143141 3.047504 BFGS: 14 16:35:37 -157.595869 3.030073 BFGS: 15 16:35:37 -158.045930 3.012018 BFGS: 16 16:35:37 -158.494370 2.997822 BFGS: 17 16:35:37 -158.943498 2.995118 BFGS: 18 16:35:37 -159.388922 2.976243 BFGS: 19 16:35:37 -159.831262 2.955698 BFGS: 20 16:35:37 -160.270523 2.936056 BFGS: 21 16:35:37 -160.706524 2.914523 BFGS: 22 16:35:37 -161.139156 2.892022 BFGS: 23 16:35:37 -161.568332 2.868757 BFGS: 24 16:35:37 -161.993946 2.844729 BFGS: 25 16:35:38 -162.415891 2.819934 BFGS: 26 16:35:38 -162.834055 2.794365 BFGS: 27 16:35:38 -163.248324 2.768010 BFGS: 28 16:35:38 -163.658582 2.740857 BFGS: 29 16:35:38 -164.064707 2.712892 BFGS: 30 16:35:38 -164.466578 2.684100 BFGS: 31 16:35:38 -164.864071 2.654466 BFGS: 32 16:35:38 -165.257059 2.623975 BFGS: 33 16:35:38 -165.645411 2.592610 BFGS: 34 16:35:38 -166.028997 2.560355 BFGS: 35 16:35:38 -166.407682 2.527193 BFGS: 36 16:35:38 -166.781329 2.493107 BFGS: 37 16:35:38 -167.149798 2.458081 BFGS: 38 16:35:38 -167.512948 2.422095 BFGS: 39 16:35:38 -167.870634 2.385133 BFGS: 40 16:35:38 -168.222723 2.347430 BFGS: 41 16:35:38 -168.569056 2.308462 BFGS: 42 16:35:38 -168.909475 2.268462 BFGS: 43 16:35:38 -169.243823 2.227410 BFGS: 44 16:35:38 -169.571942 2.185288 BFGS: 45 16:35:38 -169.893671 2.142075 BFGS: 46 16:35:38 -170.208845 2.097751 BFGS: 47 16:35:38 -170.517296 2.052296 BFGS: 48 16:35:38 -170.818854 2.005688 BFGS: 49 16:35:39 -171.113344 1.957907 BFGS: 50 16:35:39 -171.400590 1.908931 BFGS: 51 16:35:39 -171.680412 1.858738 BFGS: 52 16:35:39 -171.952626 1.807307 BFGS: 53 16:35:39 -172.217059 1.755099 BFGS: 54 16:35:39 -172.473615 1.701669 BFGS: 55 16:35:39 -172.722023 1.646466 BFGS: 56 16:35:39 -172.962051 1.589881 BFGS: 57 16:35:39 -173.193502 1.531928 BFGS: 58 16:35:39 -173.416173 1.472591 BFGS: 59 16:35:39 -173.629858 1.411850 BFGS: 60 16:35:40 -173.834345 1.349681 BFGS: 61 16:35:40 -174.029418 1.286057 BFGS: 62 16:35:40 -174.214860 1.220955 BFGS: 63 16:35:40 -174.390447 1.154349 BFGS: 64 16:35:40 -174.555955 1.086212 BFGS: 65 16:35:40 -174.711153 1.016518 BFGS: 66 16:35:41 -174.855807 0.945242 BFGS: 67 16:35:41 -174.989681 0.872358 BFGS: 68 16:35:41 -175.112534 0.797847 BFGS: 69 16:35:41 -175.224177 0.722093 BFGS: 70 16:35:41 -175.324363 0.644347 BFGS: 71 16:35:42 -175.412787 0.564840 BFGS: 72 16:35:42 -175.489193 0.483534 BFGS: 73 16:35:42 -175.553324 0.400478 BFGS: 74 16:35:42 -175.604925 0.315657 BFGS: 75 16:35:43 -175.643737 0.229066 BFGS: 76 16:35:43 -175.669510 0.140723 BFGS: 77 16:35:43 -175.682006 0.050715 BFGS: 78 16:35:43 -175.683255 0.011118 BFGS: 79 16:35:44 -175.683262 0.011691 BFGS: 80 16:35:44 -175.683417 0.020421 BFGS: 81 16:35:44 -175.683531 0.024141 BFGS: 82 16:35:44 -175.683643 0.024483 BFGS: 83 16:35:44 -175.683717 0.022807 BFGS: 84 16:35:44 -175.683853 0.021114 BFGS: 85 16:35:44 -175.684257 0.037942 BFGS: 86 16:35:45 -175.685103 0.065660 BFGS: 87 16:35:45 -175.685864 0.094445 BFGS: 88 16:35:45 -175.686653 0.123366 BFGS: 89 16:35:45 -175.687557 0.152957 BFGS: 90 16:35:46 -175.688674 0.182935 BFGS: 91 16:35:46 -175.690072 0.213114 BFGS: 92 16:35:46 -175.691835 0.243128 BFGS: 93 16:35:46 -175.694104 0.272907 BFGS: 94 16:35:47 -175.697020 0.302342 BFGS: 95 16:35:47 -175.700770 0.331113 BFGS: 96 16:35:47 -175.705589 0.359698 BFGS: 97 16:35:48 -175.711601 0.387931 BFGS: 98 16:35:48 -175.719010 0.415535 BFGS: 99 16:35:48 -175.728066 0.443006 BFGS: 100 16:35:48 -175.738973 0.469984 BFGS: 101 16:35:49 -175.752006 0.496467 BFGS: 102 16:35:49 -175.767467 0.522135 BFGS: 103 16:35:49 -175.785686 0.547562 BFGS: 104 16:35:49 -175.807068 0.572127 BFGS: 105 16:35:49 -175.832072 0.596175 BFGS: 106 16:35:50 -175.861127 0.618824 BFGS: 107 16:35:50 -175.894759 0.641278 BFGS: 108 16:35:50 -175.933655 0.662776 BFGS: 109 16:35:50 -175.978592 0.683279 BFGS: 110 16:35:50 -176.030576 0.702718 BFGS: 111 16:35:50 -176.090918 0.720119 BFGS: 112 16:35:51 -176.162023 0.736834 BFGS: 113 16:35:51 -176.245476 0.751996 BFGS: 114 16:35:51 -176.344873 0.765377 BFGS: 115 16:35:51 -176.465830 0.832111 BFGS: 116 16:35:51 -176.617924 1.091601 BFGS: 117 16:35:51 -176.819310 1.466147 BFGS: 118 16:35:52 -177.107151 2.035133 BFGS: 119 16:35:52 -177.522834 2.864231 BFGS: 120 16:35:52 -178.010216 3.778014 BFGS: 121 16:35:52 -178.570840 4.708988 BFGS: 122 16:35:52 -179.201668 5.590008 BFGS: 123 16:35:52 -179.893360 6.368303 BFGS: 124 16:35:53 -180.633175 7.003915 BFGS: 125 16:35:53 -181.407900 7.489722 BFGS: 126 16:35:53 -182.205635 7.835986 BFGS: 127 16:35:54 -183.016332 8.055621 BFGS: 128 16:35:54 -183.832565 8.176857 BFGS: 129 16:35:54 -184.648280 8.197455 BFGS: 130 16:35:54 -185.459605 8.116839 BFGS: 131 16:35:55 -186.263269 7.931584 BFGS: 132 16:35:55 -187.054648 7.633934 BFGS: 133 16:35:55 -187.832187 7.222316 BFGS: 134 16:35:56 -188.595052 6.695383 BFGS: 135 16:35:56 -189.343258 6.054060 BFGS: 136 16:35:56 -190.076364 5.303753 BFGS: 137 16:35:56 -190.793697 4.603806 BFGS: 138 16:35:56 -191.476661 4.983075 BFGS: 139 16:35:56 -192.069055 5.351217 BFGS: 140 16:35:56 -192.591407 5.709961 BFGS: 141 16:35:57 -193.062329 6.060995 BFGS: 142 16:35:57 -193.441599 6.351044 BFGS: 143 16:35:57 -193.759234 6.576350 BFGS: 144 16:35:57 -194.055909 6.753861 BFGS: 145 16:35:58 -194.345904 6.888101 BFGS: 146 16:35:58 -194.614468 6.977195 BFGS: 147 16:35:58 -194.877642 7.034275 BFGS: 148 16:35:58 -195.143454 7.065179 BFGS: 149 16:35:58 -195.426149 7.071872 BFGS: 150 16:35:59 -195.741186 7.056408 BFGS: 151 16:35:59 -196.113900 7.019199 BFGS: 152 16:35:59 -196.584129 6.958818 BFGS: 153 16:36:00 -197.132051 6.884427 BFGS: 154 16:36:00 -197.705897 6.810218 BFGS: 155 16:36:00 -198.306173 6.747823 BFGS: 156 16:36:00 -198.930785 6.679241 BFGS: 157 16:36:00 -199.574936 6.611703 BFGS: 158 16:36:00 -200.231314 6.544800 BFGS: 159 16:36:01 -200.893220 6.485972 BFGS: 160 16:36:01 -201.555212 6.544074 BFGS: 161 16:36:01 -202.212543 6.721581 BFGS: 162 16:36:01 -202.860437 6.840785 BFGS: 163 16:36:01 -203.489926 6.916603 BFGS: 164 16:36:02 -204.117827 6.914825 BFGS: 165 16:36:02 -204.747888 6.834644 BFGS: 166 16:36:02 -205.382092 6.665537 BFGS: 167 16:36:02 -206.022567 6.401430 BFGS: 168 16:36:02 -206.671628 6.042316 BFGS: 169 16:36:03 -207.332791 5.813873 BFGS: 170 16:36:03 -207.880374 5.727083 BFGS: 171 16:36:03 -208.315264 5.656677 BFGS: 172 16:36:03 -208.677990 5.601153 BFGS: 173 16:36:04 -208.993427 5.552273 BFGS: 174 16:36:04 -209.277053 5.510059 BFGS: 175 16:36:04 -209.538521 5.472852 BFGS: 176 16:36:05 -209.784316 5.439383 BFGS: 177 16:36:05 -210.018979 5.408687 BFGS: 178 16:36:05 -210.245915 5.379995 BFGS: 179 16:36:05 -210.468275 5.352314 BFGS: 180 16:36:06 -210.690436 5.323931 BFGS: 181 16:36:06 -210.913473 5.295185 BFGS: 182 16:36:06 -211.138160 5.264778 BFGS: 183 16:36:06 -211.365188 5.233131 BFGS: 184 16:36:06 -211.594993 5.200148 BFGS: 185 16:36:07 -211.828315 5.165600 BFGS: 186 16:36:07 -212.065657 5.129401 BFGS: 187 16:36:07 -212.307748 5.091383 BFGS: 188 16:36:07 -212.555341 5.051490 BFGS: 189 16:36:07 -212.809265 5.009355 BFGS: 190 16:36:07 -213.070537 4.964744 BFGS: 191 16:36:08 -213.340209 4.917621 BFGS: 192 16:36:08 -213.619561 4.867780 BFGS: 193 16:36:08 -213.910313 4.822252 BFGS: 194 16:36:08 -214.214974 4.766155 BFGS: 195 16:36:09 -214.535135 4.706832 BFGS: 196 16:36:09 -214.874439 4.644061 BFGS: 197 16:36:09 -215.237153 4.578019 BFGS: 198 16:36:10 -215.629971 4.508757 BFGS: 199 16:36:10 -216.063282 4.436419 BFGS: 200 16:36:10 -216.553925 4.361215 BFGS: 201 16:36:10 -217.129038 4.283346 BFGS: 202 16:36:10 -217.823853 4.202811 BFGS: 203 16:36:11 -218.671793 4.424305 BFGS: 204 16:36:11 -219.545968 4.944468 BFGS: 205 16:36:11 -220.458656 5.381026 BFGS: 206 16:36:11 -221.416643 5.735756 BFGS: 207 16:36:12 -222.424560 6.015298 BFGS: 208 16:36:12 -223.485725 6.219526 BFGS: 209 16:36:12 -224.603546 6.352517 BFGS: 210 16:36:12 -225.782751 6.421635 BFGS: 211 16:36:13 -227.022952 6.425708 BFGS: 212 16:36:13 -228.193075 6.380241 BFGS: 213 16:36:13 -229.297942 6.305737 BFGS: 214 16:36:13 -230.346704 6.220200 BFGS: 215 16:36:14 -231.367550 6.149847 BFGS: 216 16:36:14 -232.426711 6.058811 BFGS: 217 16:36:14 -233.625354 5.956288 BFGS: 218 16:36:14 -234.922658 5.742633 BFGS: 219 16:36:14 -236.271181 5.426751 BFGS: 220 16:36:15 -237.649042 5.014782 BFGS: 221 16:36:15 -238.858433 4.612950 BFGS: 222 16:36:15 -239.890489 4.804039 BFGS: 223 16:36:15 -240.786000 4.977828 BFGS: 224 16:36:15 -241.583899 5.135437 BFGS: 225 16:36:16 -242.311331 5.278088 BFGS: 226 16:36:16 -242.985118 5.406028 BFGS: 227 16:36:16 -243.624171 5.522635 BFGS: 228 16:36:16 -244.238297 5.628456 BFGS: 229 16:36:17 -244.836314 5.724044 BFGS: 230 16:36:17 -245.422268 5.808823 BFGS: 231 16:36:17 -246.008398 5.884088 BFGS: 232 16:36:17 -246.600857 5.949060 BFGS: 233 16:36:18 -247.208024 6.002469 BFGS: 234 16:36:18 -247.839226 6.056706 BFGS: 235 16:36:18 -248.499355 6.077924 BFGS: 236 16:36:18 -249.208691 6.074448 BFGS: 237 16:36:18 -249.989979 6.034170 BFGS: 238 16:36:19 -250.879279 5.933837 BFGS: 239 16:36:19 -251.788244 5.760646 BFGS: 240 16:36:19 -252.637084 5.523922 BFGS: 241 16:36:19 -253.442658 5.227439 BFGS: 242 16:36:20 -254.224490 4.876536 BFGS: 243 16:36:20 -254.995715 4.479808 BFGS: 244 16:36:20 -255.763725 4.043818 BFGS: 245 16:36:20 -256.535612 3.579740 BFGS: 246 16:36:21 -257.317561 3.451353 BFGS: 247 16:36:21 -258.115199 3.464251 BFGS: 248 16:36:21 -258.929948 3.697140 BFGS: 249 16:36:22 -259.762655 4.232147 BFGS: 250 16:36:22 -260.609222 4.749273 BFGS: 251 16:36:22 -261.466256 5.217123 BFGS: 252 16:36:22 -262.328603 5.623678 BFGS: 253 16:36:22 -263.194369 5.940547 BFGS: 254 16:36:23 -264.061511 6.171662 BFGS: 255 16:36:23 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0.525109 BFGS: 927 16:38:09 -520.089764 0.509078 BFGS: 928 16:38:09 -520.097336 0.486266 BFGS: 929 16:38:09 -520.105590 0.457262 BFGS: 930 16:38:09 -520.115369 0.415878 BFGS: 931 16:38:10 -520.128132 0.345020 BFGS: 932 16:38:10 -520.139960 0.238990 BFGS: 933 16:38:10 -520.140709 0.234030 BFGS: 934 16:38:10 -520.141423 0.226980 BFGS: 935 16:38:10 -520.142109 0.219988 BFGS: 936 16:38:10 -520.142764 0.213195 BFGS: 937 16:38:10 -520.143386 0.206519 BFGS: 938 16:38:11 -520.143972 0.199902 BFGS: 939 16:38:11 -520.144521 0.193312 BFGS: 940 16:38:11 -520.145033 0.186729 BFGS: 941 16:38:11 -520.145508 0.180145 BFGS: 942 16:38:11 -520.145945 0.173554 BFGS: 943 16:38:11 -520.146344 0.166954 BFGS: 944 16:38:11 -520.146707 0.160341 BFGS: 945 16:38:11 -520.147032 0.153715 BFGS: 946 16:38:11 -520.147320 0.147073 BFGS: 947 16:38:11 -520.147572 0.140415 BFGS: 948 16:38:12 -520.147788 0.133739 BFGS: 949 16:38:12 -520.147970 0.127043 BFGS: 950 16:38:12 -520.148116 0.120327 BFGS: 951 16:38:12 -520.148231 0.113594 BFGS: 952 16:38:12 -520.148314 0.106856 BFGS: 953 16:38:12 -520.148370 0.100161 BFGS: 954 16:38:12 -520.148404 0.094205 BFGS: 955 16:38:12 -520.148417 0.091969 BFGS: 956 16:38:12 -520.148423 0.092345 BFGS: 957 16:38:12 -520.148423 0.092382 BFGS: 958 16:38:13 -520.148429 0.093420 BFGS: 959 16:38:13 -520.148436 0.095258 BFGS: 960 16:38:13 -520.148459 0.098668 BFGS: 961 16:38:13 -520.148511 0.102700 BFGS: 962 16:38:13 -520.148651 0.113773 BFGS: 963 16:38:13 -520.149000 0.146509 BFGS: 964 16:38:13 -520.149867 0.193556 BFGS: 965 16:38:13 -520.151797 0.246215 BFGS: 966 16:38:13 -520.155538 0.275906 BFGS: 967 16:38:13 -520.158019 0.253026 BFGS: 968 16:38:14 -520.159956 0.214863 BFGS: 969 16:38:14 -520.161508 0.170172 BFGS: 970 16:38:14 -520.162676 0.122455 BFGS: 971 16:38:14 -520.163455 0.073375 BFGS: 972 16:38:14 -520.163814 0.068751 BFGS: 973 16:38:14 -520.163894 0.084262 BFGS: 974 16:38:14 -520.163906 0.085793 BFGS: 975 16:38:14 -520.164061 0.102371 BFGS: 976 16:38:14 -520.164253 0.113429 BFGS: 977 16:38:14 -520.164851 0.130012 BFGS: 978 16:38:15 -520.165942 0.135502 BFGS: 979 16:38:15 -520.167675 0.110235 BFGS: 980 16:38:15 -520.169057 0.063218 BFGS: 981 16:38:15 -520.169630 0.020461 BFGS: 982 16:38:15 -520.169695 0.003464 BFGS: 983 16:38:15 -520.169699 0.001402 BFGS: 984 16:38:15 -520.169699 0.000566 BFGS: 985 16:38:16 -520.169699 0.000069 BFGS: 986 16:38:16 -520.169699 0.000010 BFGS: 987 16:38:16 -520.169699 0.000004 BFGS: 988 16:38:16 -520.169699 0.000002 BFGS: 989 16:38:16 -520.169699 0.000000 BFGS: 990 16:38:16 -520.169699 0.000000 BFGS: 991 16:38:16 -520.169699 0.000000 BFGS: 992 16:38:17 -520.169699 0.000000 Minimization converged after 992 steps. Maximum force component: 1.2060463171164713e-08 eV/Angstrom Maximum stress component: 2.6190152965778053e-10 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 7.55342811e-01] [3.33333330e-01 6.66666670e-01 6.22755898e-02] [3.33333330e-01 6.66666670e-01 6.60932863e-01] [3.33333330e-01 6.66666670e-01 1.57985109e-01] [3.33333330e-01 6.66666670e-01 8.51639438e-01] [3.33333330e-01 6.66666670e-01 9.47784575e-01] [3.33333330e-01 6.66666670e-01 2.54059150e-01] [3.33333330e-01 6.66666670e-01 5.64428396e-01] [3.33333330e-01 6.66666670e-01 4.67116536e-01] [9.99999997e-01 3.33333328e-09 5.50375216e-01] [9.99999997e-01 3.33333328e-09 9.57935365e-01] [9.99999997e-01 3.33333328e-09 8.64742594e-01] [9.99999997e-01 3.33333328e-09 6.47001583e-01] [9.99999997e-01 3.33333328e-09 4.57377000e-01] [9.99999997e-01 3.33333328e-09 3.31538008e-01] [9.99999997e-01 3.33333328e-09 2.38124527e-01] [9.99999997e-01 3.33333328e-09 1.44829350e-01] [9.99999997e-01 3.33333328e-09 5.05398530e-02] [6.66666663e-01 3.33333337e-01 9.34416423e-01] [6.66666663e-01 3.33333337e-01 3.68108423e-02] [6.66666663e-01 3.33333337e-01 1.32628195e-01] [6.66666663e-01 3.33333337e-01 2.30337743e-01] [6.66666663e-01 3.33333337e-01 3.45931830e-01] [6.66666663e-01 3.33333337e-01 4.43299825e-01] [6.66666663e-01 3.33333337e-01 5.40773723e-01] [6.66666663e-01 3.33333337e-01 7.39407270e-01] [3.33333330e-01 6.66666670e-01 5.17923477e-01] [3.33333330e-01 6.66666670e-01 6.13130926e-01] [3.33333330e-01 6.66666670e-01 7.08438240e-01] [3.33333330e-01 6.66666670e-01 1.53384496e-02] [3.33333330e-01 6.66666670e-01 3.66518349e-01] [3.33333330e-01 6.66666670e-01 8.03779042e-01] [3.33333330e-01 6.66666670e-01 1.11556847e-01] [3.33333330e-01 6.66666670e-01 8.99646494e-01] [3.33333330e-01 6.66666670e-01 2.07555586e-01] [9.99999997e-01 3.33333328e-09 9.12415163e-01] [9.99999997e-01 3.33333328e-09 5.03879881e-01] [9.99999997e-01 3.33333328e-09 5.96478891e-01] [9.99999997e-01 3.33333328e-09 4.11114673e-01] [9.99999997e-01 3.33333328e-09 7.75646303e-01] [9.99999997e-01 3.33333328e-09 2.83493407e-01] [9.99999997e-01 3.33333328e-09 9.76673126e-02] [9.99999997e-01 3.33333328e-09 4.00893207e-03] [9.99999997e-01 3.33333328e-09 1.91598388e-01] [6.66666663e-01 3.33333337e-01 4.89858891e-01] [6.66666663e-01 3.33333337e-01 6.30087903e-01] [6.66666663e-01 3.33333337e-01 9.82225137e-01] [6.66666663e-01 3.33333337e-01 3.93477266e-01] [6.66666663e-01 3.33333337e-01 8.33178093e-02] [6.66666663e-01 3.33333337e-01 8.82506866e-01] [6.66666663e-01 3.33333337e-01 2.98797286e-01] [6.66666663e-01 3.33333337e-01 1.79328533e-01]] cellpar = Cell([[3.4137617580105224, 3.043042646887878e-17, -1.0632406338734505e-16], [-1.7068808790052612, 2.956404404904929, -2.3076784557747656e-14], [-2.826890702221839e-15, -5.752925012772765e-13, 45.15073398796706]]) forces = [[-2.21474129e-25 -4.50715713e-23 3.53735625e-09] [-7.54876665e-25 -1.53669772e-22 1.20604632e-08] [ 1.86470791e-25 3.79481412e-23 -2.97828744e-09] [ 6.21188270e-26 1.26416261e-23 -9.92153900e-10] [-3.49416201e-25 -7.11439728e-23 5.58358330e-09] [-4.83004100e-25 -9.82947932e-23 7.71447925e-09] [-3.55245241e-25 -7.22714678e-23 5.67209603e-09] [ 7.11151477e-25 1.44724418e-22 -1.13584197e-08] [-2.74536780e-26 -5.54005487e-24 4.34816252e-10] [ 4.13626144e-26 8.37062302e-24 -6.56967991e-10] [-4.91215012e-25 -1.00001046e-22 7.84837564e-09] [ 3.28576060e-25 6.68558897e-23 -5.24705690e-09] [-8.73507556e-26 -1.77765043e-23 1.39515501e-09] [-2.20905902e-25 -4.49089677e-23 3.52461024e-09] [ 1.39014364e-25 2.82904186e-23 -2.22031951e-09] [ 1.34382381e-25 2.73594685e-23 -2.14725567e-09] [-3.48731407e-25 -7.09223733e-23 5.56622273e-09] [ 2.96453333e-25 6.03303762e-23 -4.73491444e-09] [ 5.63517348e-25 1.14679816e-22 -9.00042646e-09] [-1.01067167e-25 -2.05678923e-23 1.61423177e-09] [-2.65066403e-25 -5.39546524e-23 4.23452402e-09] [-1.61009439e-25 -3.27665737e-23 2.57162200e-09] [ 3.59298702e-25 7.31198587e-23 -5.73867256e-09] [-6.54843945e-26 -1.33177248e-23 1.04522012e-09] [-3.05331575e-25 -6.21371620e-23 4.87671656e-09] [-1.45354131e-25 -2.95806066e-23 2.32157745e-09] [ 7.18711544e-26 1.46204488e-23 -1.14745802e-09] [ 3.80786906e-25 7.75046034e-23 -6.08279698e-09] [ 8.02176646e-26 1.63248692e-23 -1.28122620e-09] [ 4.27187272e-26 8.69356690e-24 -6.82298006e-10] [-1.12375834e-25 -2.28810283e-23 1.79576993e-09] [-2.92306951e-25 -5.94865577e-23 4.66868895e-09] [ 4.76483362e-25 9.69912589e-23 -7.61216603e-09] [ 1.68357965e-25 3.42385688e-23 -2.68715654e-09] [-3.22781955e-26 -6.56884392e-24 5.15543178e-10] [ 2.35062340e-25 4.78368696e-23 -3.75438541e-09] [-4.51716442e-25 -9.19392721e-23 7.21567439e-09] [-4.82697941e-25 -9.82324876e-23 7.70958931e-09] [ 5.38395196e-25 1.09567278e-22 -8.59917869e-09] [ 2.05722704e-25 4.18660434e-23 -3.28577652e-09] [-2.06216749e-26 -4.19665852e-24 3.29366734e-10] [-2.86016040e-26 -5.84119094e-24 4.58426913e-10] [ 1.72474870e-25 3.50998712e-23 -2.75474640e-09] [ 1.38018149e-25 2.80876817e-23 -2.20440809e-09] [ 1.47339110e-25 2.99831025e-23 -2.35316657e-09] [-1.54598460e-25 -3.14621678e-23 2.46924819e-09] [-2.33421416e-25 -4.75029298e-23 3.72817678e-09] [ 2.90944199e-25 5.92092280e-23 -4.64692326e-09] [ 4.33986198e-25 8.83192991e-23 -6.93157163e-09] [ 1.47400666e-28 3.01797715e-26 -2.36860177e-12] [-1.84497336e-25 -3.75465290e-23 2.94676767e-09] [ 1.71432302e-25 3.48891688e-23 -2.73820934e-09]] stress = [ 2.16774374e-11 2.16774374e-11 -2.61901530e-10 -1.97897682e-24 3.50261734e-25 1.97486894e-27] energy per atom = -10.003263451743218 =============================================== ==== 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 16:38:25 -151.137173 3.230895 BFGS: 1 16:38:25 -151.578987 3.220679 BFGS: 2 16:38:25 -152.056126 3.209342 BFGS: 3 16:38:25 -152.531643 3.197662 BFGS: 4 16:38:26 -153.005451 3.185596 BFGS: 5 16:38:26 -153.477463 3.173107 BFGS: 6 16:38:26 -153.947592 3.160164 BFGS: 7 16:38:26 -154.415754 3.146741 BFGS: 8 16:38:26 -154.881861 3.132814 BFGS: 9 16:38:26 -155.345828 3.118364 BFGS: 10 16:38:26 -155.807568 3.103373 BFGS: 11 16:38:26 -156.266994 3.087825 BFGS: 12 16:38:27 -156.724018 3.071704 BFGS: 13 16:38:27 -157.178548 3.054997 BFGS: 14 16:38:27 -157.630496 3.037690 BFGS: 15 16:38:27 -158.079768 3.019771 BFGS: 16 16:38:27 -158.527313 3.007229 BFGS: 17 16:38:27 -158.975198 3.002148 BFGS: 18 16:38:27 -159.419704 2.982419 BFGS: 19 16:38:28 -159.861171 2.962022 BFGS: 20 16:38:28 -160.299596 2.943666 BFGS: 21 16:38:28 -160.734698 2.922179 BFGS: 22 16:38:28 -161.166426 2.899896 BFGS: 23 16:38:28 -161.594685 2.876838 BFGS: 24 16:38:28 -162.019376 2.853015 BFGS: 25 16:38:28 -162.440392 2.828427 BFGS: 26 16:38:28 -162.857622 2.803070 BFGS: 27 16:38:29 -163.270955 2.776933 BFGS: 28 16:38:29 -163.680275 2.750005 BFGS: 29 16:38:29 -164.085462 2.722274 BFGS: 30 16:38:29 -164.486396 2.693726 BFGS: 31 16:38:29 -164.882953 2.664346 BFGS: 32 16:38:29 -165.275009 2.634118 BFGS: 33 16:38:29 -165.662434 2.603029 BFGS: 34 16:38:29 -166.045098 2.571060 BFGS: 35 16:38:29 -166.422870 2.538198 BFGS: 36 16:38:30 -166.795612 2.504424 BFGS: 37 16:38:30 -167.163189 2.469723 BFGS: 38 16:38:30 -167.525459 2.434077 BFGS: 39 16:38:30 -167.882279 2.397469 BFGS: 40 16:38:30 -168.233534 2.360263 BFGS: 41 16:38:31 -168.579048 2.321682 BFGS: 42 16:38:31 -168.918668 2.282087 BFGS: 43 16:38:31 -169.252242 2.241459 BFGS: 44 16:38:31 -169.579613 2.199780 BFGS: 45 16:38:32 -169.900623 2.157029 BFGS: 46 16:38:32 -170.215110 2.113190 BFGS: 47 16:38:32 -170.522909 2.068241 BFGS: 48 16:38:32 -170.823854 2.022164 BFGS: 49 16:38:33 -171.117773 1.974939 BFGS: 50 16:38:33 -171.404494 1.926545 BFGS: 51 16:38:33 -171.683841 1.876963 BFGS: 52 16:38:33 -171.955634 1.826171 BFGS: 53 16:38:33 -172.219707 1.774937 BFGS: 54 16:38:34 -172.476016 1.722292 BFGS: 55 16:38:34 -172.724279 1.667973 BFGS: 56 16:38:34 -172.964227 1.612213 BFGS: 57 16:38:34 -173.195676 1.555097 BFGS: 58 16:38:34 -173.418434 1.496634 BFGS: 59 16:38:34 -173.632299 1.436812 BFGS: 60 16:38:35 -173.837069 1.375610 BFGS: 61 16:38:35 -174.032537 1.313009 BFGS: 62 16:38:35 -174.218493 1.248987 BFGS: 63 16:38:35 -174.394726 1.183522 BFGS: 64 16:38:35 -174.561020 1.116594 BFGS: 65 16:38:35 -174.717156 1.048184 BFGS: 66 16:38:36 -174.862916 0.978270 BFGS: 67 16:38:36 -174.998076 0.906836 BFGS: 68 16:38:36 -175.122412 0.833864 BFGS: 69 16:38:36 -175.235723 0.759692 BFGS: 70 16:38:36 -175.337834 0.683748 BFGS: 71 16:38:36 -175.428446 0.606099 BFGS: 72 16:38:36 -175.507325 0.526847 BFGS: 73 16:38:37 -175.574247 0.446020 BFGS: 74 16:38:37 -175.628992 0.363635 BFGS: 75 16:38:37 -175.671349 0.279734 BFGS: 76 16:38:37 -175.701126 0.194406 BFGS: 77 16:38:37 -175.718170 0.107864 BFGS: 78 16:38:37 -175.722619 0.033892 BFGS: 79 16:38:38 -175.722651 0.035345 BFGS: 80 16:38:38 -175.723377 0.060547 BFGS: 81 16:38:38 -175.725193 0.109882 BFGS: 82 16:38:38 -175.728319 0.175567 BFGS: 83 16:38:38 -175.730787 0.241309 BFGS: 84 16:38:38 -175.739172 0.268624 BFGS: 85 16:38:38 -175.750439 0.289913 BFGS: 86 16:38:39 -175.763752 0.308544 BFGS: 87 16:38:39 -175.778898 0.326857 BFGS: 88 16:38:39 -175.795862 0.345566 BFGS: 89 16:38:39 -175.814652 0.364424 BFGS: 90 16:38:39 -175.835293 0.384166 BFGS: 91 16:38:39 -175.857858 0.405391 BFGS: 92 16:38:39 -175.882332 0.426255 BFGS: 93 16:38:39 -175.908767 0.448842 BFGS: 94 16:38:40 -175.937168 0.471937 BFGS: 95 16:38:40 -175.967533 0.495216 BFGS: 96 16:38:40 -175.999877 0.519116 BFGS: 97 16:38:40 -176.034194 0.543628 BFGS: 98 16:38:40 -176.070479 0.568601 BFGS: 99 16:38:40 -176.108737 0.594494 BFGS: 100 16:38:40 -176.148945 0.620762 BFGS: 101 16:38:40 -176.191097 0.647175 BFGS: 102 16:38:41 -176.235201 0.673184 BFGS: 103 16:38:41 -176.281262 0.699681 BFGS: 104 16:38:41 -176.329273 0.726835 BFGS: 105 16:38:41 -176.379220 0.753811 BFGS: 106 16:38:41 -176.431120 0.781147 BFGS: 107 16:38:41 -176.484969 0.809091 BFGS: 108 16:38:41 -176.540743 0.836779 BFGS: 109 16:38:42 -176.598480 0.864851 BFGS: 110 16:38:42 -176.658157 0.893168 BFGS: 111 16:38:42 -176.719768 0.921655 BFGS: 112 16:38:42 -176.783330 0.950388 BFGS: 113 16:38:42 -176.848835 0.979339 BFGS: 114 16:38:42 -176.916281 1.008476 BFGS: 115 16:38:42 -176.985678 1.037820 BFGS: 116 16:38:42 -177.057030 1.067376 BFGS: 117 16:38:43 -177.130337 1.097130 BFGS: 118 16:38:43 -177.205607 1.127086 BFGS: 119 16:38:43 -177.282847 1.157248 BFGS: 120 16:38:43 -177.362064 1.187618 BFGS: 121 16:38:43 -177.443264 1.218196 BFGS: 122 16:38:43 -177.526457 1.248987 BFGS: 123 16:38:43 -177.611651 1.279991 BFGS: 124 16:38:43 -177.698856 1.311213 BFGS: 125 16:38:44 -177.788082 1.342654 BFGS: 126 16:38:44 -177.879340 1.374319 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495 16:39:35 -452.574027 10.366505 BFGS: 496 16:39:35 -452.851641 10.086868 BFGS: 497 16:39:35 -453.127177 9.812401 BFGS: 498 16:39:35 -453.394977 9.554193 BFGS: 499 16:39:35 -453.662335 9.300075 BFGS: 500 16:39:36 -453.921716 9.059901 BFGS: 501 16:39:36 -454.178736 8.825634 BFGS: 502 16:39:36 -454.431539 8.600209 BFGS: 503 16:39:36 -454.680621 8.381295 BFGS: 504 16:39:36 -454.925399 8.169380 BFGS: 505 16:39:36 -455.164907 7.964402 BFGS: 506 16:39:36 -455.400777 7.763091 BFGS: 507 16:39:36 -455.631523 7.567478 BFGS: 508 16:39:37 -455.857351 7.391278 BFGS: 509 16:39:37 -456.077889 7.255336 BFGS: 510 16:39:37 -456.292262 7.116871 BFGS: 511 16:39:37 -456.502385 6.972040 BFGS: 512 16:39:37 -456.706735 6.824517 BFGS: 513 16:39:37 -456.905791 6.672999 BFGS: 514 16:39:37 -457.099804 6.517576 BFGS: 515 16:39:38 -457.288304 6.358381 BFGS: 516 16:39:38 -457.471455 6.197560 BFGS: 517 16:39:38 -457.649768 6.031669 BFGS: 518 16:39:38 -457.822561 5.870959 BFGS: 519 16:39:38 -457.991699 5.695292 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BFGS: 570 16:39:46 -462.332757 2.520838 BFGS: 571 16:39:46 -462.376087 2.469977 BFGS: 572 16:39:46 -462.421244 2.419386 BFGS: 573 16:39:46 -462.468187 2.369714 BFGS: 574 16:39:46 -462.516758 2.321288 BFGS: 575 16:39:46 -462.566926 2.274429 BFGS: 576 16:39:47 -462.618414 2.229069 BFGS: 577 16:39:47 -462.671117 2.186060 BFGS: 578 16:39:47 -462.725023 2.145274 BFGS: 579 16:39:47 -462.780640 2.107452 BFGS: 580 16:39:47 -462.834464 2.074548 BFGS: 581 16:39:47 -462.889815 2.093419 BFGS: 582 16:39:48 -462.946404 2.150964 BFGS: 583 16:39:48 -463.004071 2.206762 BFGS: 584 16:39:48 -463.062660 2.261070 BFGS: 585 16:39:48 -463.122010 2.314167 BFGS: 586 16:39:48 -463.181751 2.366258 BFGS: 587 16:39:48 -463.242214 2.417360 BFGS: 588 16:39:49 -463.302766 2.467776 BFGS: 589 16:39:49 -463.363904 2.517675 BFGS: 590 16:39:49 -463.425329 2.564017 BFGS: 591 16:39:49 -463.493704 2.568619 BFGS: 592 16:39:49 -463.568318 2.615197 BFGS: 593 16:39:50 -463.649149 2.649569 BFGS: 594 16:39:50 -463.736566 2.686804 BFGS: 595 16:39:50 -463.830176 2.718619 BFGS: 596 16:39:50 -463.930764 2.745109 BFGS: 597 16:39:50 -464.037557 2.767106 BFGS: 598 16:39:50 -464.151275 2.784197 BFGS: 599 16:39:51 -464.270356 2.797896 BFGS: 600 16:39:51 -464.394719 2.808584 BFGS: 601 16:39:51 -464.524488 2.816266 BFGS: 602 16:39:51 -464.659718 2.820738 BFGS: 603 16:39:51 -464.800240 2.822391 BFGS: 604 16:39:51 -464.945498 2.821262 BFGS: 605 16:39:52 -465.095047 2.818627 BFGS: 606 16:39:52 -465.249028 2.814149 BFGS: 607 16:39:52 -465.407322 2.808193 BFGS: 608 16:39:52 -465.569721 2.807372 BFGS: 609 16:39:52 -465.736200 2.834558 BFGS: 610 16:39:52 -465.906924 2.888881 BFGS: 611 16:39:53 -466.081348 2.944017 BFGS: 612 16:39:53 -466.259437 2.997794 BFGS: 613 16:39:53 -466.441038 3.051189 BFGS: 614 16:39:53 -466.625825 3.104306 BFGS: 615 16:39:53 -466.813868 3.157399 BFGS: 616 16:39:53 -467.004523 3.209522 BFGS: 617 16:39:54 -467.197698 3.263174 BFGS: 618 16:39:54 -467.392655 3.313476 BFGS: 619 16:39:54 -467.589467 3.363567 BFGS: 620 16:39:54 -467.787172 3.413243 BFGS: 621 16:39:54 -467.985265 3.460690 BFGS: 622 16:39:54 -468.183682 3.509277 BFGS: 623 16:39:54 -468.381696 3.555351 BFGS: 624 16:39:54 -468.579020 3.599288 BFGS: 625 16:39:55 -468.770494 3.637401 BFGS: 626 16:39:55 -468.960900 3.681490 BFGS: 627 16:39:55 -469.147891 3.723447 BFGS: 628 16:39:55 -469.333255 3.765175 BFGS: 629 16:39:55 -469.516191 3.806715 BFGS: 630 16:39:55 -469.697666 3.844068 BFGS: 631 16:39:55 -469.878502 3.879525 BFGS: 632 16:39:55 -470.058469 3.912176 BFGS: 633 16:39:55 -470.237780 3.941951 BFGS: 634 16:39:55 -470.415909 3.969046 BFGS: 635 16:39:55 -470.593445 3.992783 BFGS: 636 16:39:56 -470.770314 4.010629 BFGS: 637 16:39:56 -470.946962 4.025200 BFGS: 638 16:39:56 -471.122104 4.032752 BFGS: 639 16:39:56 -471.297260 4.033864 BFGS: 640 16:39:56 -471.471704 4.025844 BFGS: 641 16:39:56 -471.646309 4.009103 BFGS: 642 16:39:57 -471.820475 3.980694 BFGS: 643 16:39:57 -471.995197 3.942388 BFGS: 644 16:39:57 -472.168022 3.886528 BFGS: 645 16:39:57 -472.340130 3.816811 BFGS: 646 16:39:57 -472.500551 3.725046 BFGS: 647 16:39:57 -472.649226 3.631389 BFGS: 648 16:39:57 -472.793756 3.495864 BFGS: 649 16:39:58 -472.927352 3.381994 BFGS: 650 16:39:58 -473.061848 3.214644 BFGS: 651 16:39:58 -473.189942 3.144107 BFGS: 652 16:39:58 -473.319214 3.027637 BFGS: 653 16:39:58 -473.446921 2.943273 BFGS: 654 16:39:58 -473.574145 2.840331 BFGS: 655 16:39:59 -473.698391 2.719188 BFGS: 656 16:39:59 -473.818176 2.577161 BFGS: 657 16:39:59 -473.930171 2.413196 BFGS: 658 16:39:59 -474.031839 2.222839 BFGS: 659 16:39:59 -474.120555 2.060802 BFGS: 660 16:39:59 -474.195210 1.920963 BFGS: 661 16:40:00 -474.251465 1.810235 BFGS: 662 16:40:00 -474.314066 1.821465 BFGS: 663 16:40:00 -474.432578 1.655139 BFGS: 664 16:40:00 -474.551101 1.555302 BFGS: 665 16:40:01 -474.634216 1.492532 BFGS: 666 16:40:01 -474.709769 1.378828 BFGS: 667 16:40:01 -474.778546 1.185185 BFGS: 668 16:40:02 -474.831721 1.089588 BFGS: 669 16:40:02 -474.864324 1.184304 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BFGS: 795 16:40:25 -476.702839 0.857807 BFGS: 796 16:40:25 -476.702839 0.857813 BFGS: 797 16:40:25 -476.702839 0.857824 BFGS: 798 16:40:25 -476.702839 0.857837 BFGS: 799 16:40:26 -476.702839 0.857844 BFGS: 800 16:40:26 -476.702839 0.857850 BFGS: 801 16:40:26 -476.702839 0.857852 BFGS: 802 16:40:26 -476.702839 0.857854 BFGS: 803 16:40:26 -476.702839 0.857854 BFGS: 804 16:40:27 -476.702839 0.857855 BFGS: 805 16:40:27 -476.702839 0.857855 BFGS: 806 16:40:27 -476.702839 0.857855 BFGS: 807 16:40:27 -476.702839 0.857855 BFGS: 808 16:40:28 -476.702839 0.857855 BFGS: 809 16:40:28 -476.702839 0.857855 BFGS: 810 16:40:28 -476.702839 0.857855 BFGS: 811 16:40:28 -476.702839 0.857855 BFGS: 812 16:40:29 -476.702839 0.857855 BFGS: 813 16:40:29 -476.702839 0.857855 BFGS: 814 16:40:29 -476.702839 0.857855 BFGS: 815 16:40:29 -476.702839 0.857855 BFGS: 816 16:40:29 -476.702839 0.857855 BFGS: 817 16:40:30 -476.702839 0.857855 BFGS: 818 16:40:30 -476.702839 0.857855 BFGS: 819 16:40:30 -476.702839 0.857855 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9828 16:58:45 -476.702839 0.857855 BFGS: 9829 16:58:45 -476.702839 0.857855 BFGS: 9830 16:58:45 -476.702839 0.857855 BFGS: 9831 16:58:45 -476.702839 0.857855 BFGS: 9832 16:58:45 -476.702839 0.857855 BFGS: 9833 16:58:45 -476.702839 0.857855 BFGS: 9834 16:58:45 -476.702839 0.857855 BFGS: 9835 16:58:45 -476.702839 0.857855 BFGS: 9836 16:58:45 -476.702839 0.857855 BFGS: 9837 16:58:45 -476.702839 0.857855 BFGS: 9838 16:58:46 -476.702839 0.857855 BFGS: 9839 16:58:46 -476.702839 0.857855 BFGS: 9840 16:58:46 -476.702839 0.857855 BFGS: 9841 16:58:46 -476.702839 0.857855 BFGS: 9842 16:58:46 -476.702839 0.857855 BFGS: 9843 16:58:46 -476.702839 0.857855 BFGS: 9844 16:58:46 -476.702839 0.857855 BFGS: 9845 16:58:46 -476.702839 0.857855 BFGS: 9846 16:58:46 -476.702839 0.857855 BFGS: 9847 16:58:47 -476.702839 0.857855 BFGS: 9848 16:58:47 -476.702839 0.857855 BFGS: 9849 16:58:47 -476.702839 0.857855 BFGS: 9850 16:58:47 -476.702839 0.857855 BFGS: 9851 16:58:47 -476.702839 0.857855 BFGS: 9852 16:58:47 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9901 16:58:54 -476.702839 0.857855 BFGS: 9902 16:58:54 -476.702839 0.857855 BFGS: 9903 16:58:54 -476.702839 0.857855 BFGS: 9904 16:58:55 -476.702839 0.857855 BFGS: 9905 16:58:55 -476.702839 0.857855 BFGS: 9906 16:58:55 -476.702839 0.857855 BFGS: 9907 16:58:55 -476.702839 0.857855 BFGS: 9908 16:58:55 -476.702839 0.857855 BFGS: 9909 16:58:56 -476.702839 0.857855 BFGS: 9910 16:58:56 -476.702839 0.857855 BFGS: 9911 16:58:56 -476.702839 0.857855 BFGS: 9912 16:58:56 -476.702839 0.857855 BFGS: 9913 16:58:57 -476.702839 0.857855 BFGS: 9914 16:58:57 -476.702839 0.857855 BFGS: 9915 16:58:57 -476.702839 0.857855 BFGS: 9916 16:58:57 -476.702839 0.857855 BFGS: 9917 16:58:57 -476.702839 0.857855 BFGS: 9918 16:58:57 -476.702839 0.857855 BFGS: 9919 16:58:57 -476.702839 0.857855 BFGS: 9920 16:58:57 -476.702839 0.857855 BFGS: 9921 16:58:57 -476.702839 0.857855 BFGS: 9922 16:58:58 -476.702839 0.857855 BFGS: 9923 16:58:58 -476.702839 0.857855 BFGS: 9924 16:58:58 -476.702839 0.857855 BFGS: 9925 16:58:58 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9974 16:59:03 -476.702839 0.857855 BFGS: 9975 16:59:03 -476.702839 0.857855 BFGS: 9976 16:59:03 -476.702839 0.857855 BFGS: 9977 16:59:03 -476.702839 0.857855 BFGS: 9978 16:59:03 -476.702839 0.857855 BFGS: 9979 16:59:04 -476.702839 0.857855 BFGS: 9980 16:59:04 -476.702839 0.857855 BFGS: 9981 16:59:04 -476.702839 0.857855 BFGS: 9982 16:59:04 -476.702839 0.857855 BFGS: 9983 16:59:04 -476.702839 0.857855 BFGS: 9984 16:59:04 -476.702839 0.857855 BFGS: 9985 16:59:04 -476.702839 0.857855 BFGS: 9986 16:59:04 -476.702839 0.857855 BFGS: 9987 16:59:04 -476.702839 0.857855 BFGS: 9988 16:59:05 -476.702839 0.857855 BFGS: 9989 16:59:05 -476.702839 0.857855 BFGS: 9990 16:59:05 -476.702839 0.857855 BFGS: 9991 16:59:05 -476.702839 0.857855 BFGS: 9992 16:59:05 -476.702839 0.857855 BFGS: 9993 16:59:05 -476.702839 0.857855 BFGS: 9994 16:59:05 -476.702839 0.857855 BFGS: 9995 16:59:05 -476.702839 0.857855 BFGS: 9996 16:59:05 -476.702839 0.857855 BFGS: 9997 16:59:06 -476.702839 0.857855 BFGS: 9998 16:59:06 -476.702839 0.857855 BFGS: 9999 16:59:06 -476.702839 0.857855 BFGS: 10000 16:59:06 -476.702839 0.857855 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.422206622475062 eV/Angstrom Maximum stress component: 0.010968795733490208 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 = [[1.73319607e-27 4.25502162e-27 1.19345403e-01] [0.00000000e+00 0.00000000e+00 7.74480754e-01] [0.00000000e+00 0.00000000e+00 6.86055987e-01] [1.42483834e-26 3.05772866e-26 8.65380748e-01] [0.00000000e+00 0.00000000e+00 3.01388922e-02] [1.46903891e-26 2.65430240e-26 5.03761191e-01] [0.00000000e+00 0.00000000e+00 3.85243848e-01] [8.07307445e-27 1.37216872e-26 2.96321388e-01] [6.03079847e-28 1.29425378e-27 2.07642910e-01] [3.33333333e-01 6.66666667e-01 7.53873281e-01] [3.33333333e-01 6.66666667e-01 8.40928885e-01] [3.33333333e-01 6.66666667e-01 1.45915431e-02] [3.33333333e-01 6.66666667e-01 2.31039139e-01] [3.33333333e-01 6.66666667e-01 9.26831041e-01] [3.33333333e-01 6.66666667e-01 3.20471684e-01] [3.33333333e-01 6.66666667e-01 6.02087999e-01] [3.33333333e-01 6.66666667e-01 5.14250035e-01] [3.33333333e-01 6.66666667e-01 1.42517040e-01] [6.66666667e-01 3.33333333e-01 2.19979366e-01] [6.66666667e-01 3.33333333e-01 1.30496788e-01] [6.66666667e-01 3.33333333e-01 6.70584036e-01] [6.66666667e-01 3.33333333e-01 4.02127202e-01] [6.66666667e-01 3.33333333e-01 4.92489603e-01] [6.66666667e-01 3.33333333e-01 9.45527867e-01] [6.66666667e-01 3.33333333e-01 5.82195174e-01] [6.66666667e-01 3.33333333e-01 8.53200947e-01] [0.00000000e+00 0.00000000e+00 3.41677128e-01] [1.06748671e-26 2.10976352e-26 2.51736142e-01] [0.00000000e+00 6.78725728e-27 4.29056342e-01] [1.50767265e-27 1.31156821e-27 1.62201124e-01] [0.00000000e+00 0.00000000e+00 7.50863829e-02] [1.43573211e-26 1.87169008e-26 6.42670616e-01] [5.19233453e-26 9.55583493e-26 7.30707291e-01] [0.00000000e+00 0.00000000e+00 8.21929256e-01] [2.76251507e-26 5.28436460e-26 9.86511391e-01] [3.33333333e-01 6.66666667e-01 4.70025567e-01] [3.33333333e-01 6.66666667e-01 5.58355420e-01] [3.33333333e-01 6.66666667e-01 2.75316431e-01] [3.33333333e-01 6.66666667e-01 1.88128862e-01] [3.33333333e-01 6.66666667e-01 7.06224595e-01] [3.33333333e-01 6.66666667e-01 9.78834105e-02] [3.33333333e-01 6.66666667e-01 7.96526636e-01] [3.33333333e-01 6.66666667e-01 9.69601332e-01] [3.33333333e-01 6.66666667e-01 8.83692514e-01] [6.66666667e-01 3.33333333e-01 4.48202831e-01] [6.66666667e-01 3.33333333e-01 3.08381592e-01] [6.66666667e-01 3.33333333e-01 5.36353301e-01] [6.66666667e-01 3.33333333e-01 6.25396933e-01] [6.66666667e-01 3.33333333e-01 1.75187733e-01] [6.66666667e-01 3.33333333e-01 4.98166171e-02] [6.66666667e-01 3.33333333e-01 8.06972353e-01] [6.66666667e-01 3.33333333e-01 9.00802403e-01]] cellpar = Cell([[3.3669877084977324, 1.9812635508519053e-17, -2.796223080582692e-15], [-1.6834938542488662, 2.915896889788035, -1.7010534828162486e-14], [-4.73905301460031e-14, -4.592866484437144e-13, 48.66517025361131]]) forces = [[-2.70498292e-16 -2.62154177e-15 2.77773754e-01] [-3.30509737e-16 -3.20314436e-15 3.39399297e-01] [-1.38495613e-15 -1.34223411e-14 1.42220662e+00] [-5.25057521e-18 -5.08860965e-17 5.39179739e-03] [-2.39106445e-16 -2.31730680e-15 2.45537575e-01] [ 4.66103811e-16 4.51725812e-15 -4.78640379e-01] [-5.03911829e-16 -4.88367558e-15 5.17465301e-01] [-9.21374200e-16 -8.92952383e-15 9.46155955e-01] [-5.54918232e-17 -5.37800557e-16 5.69843599e-02] [ 2.53322929e-16 2.45508625e-15 -2.60136433e-01] [-1.00171874e-16 -9.70818517e-16 1.02866148e-01] [-4.61078492e-16 -4.46855510e-15 4.73479897e-01] [-4.16960225e-17 -4.04098168e-16 4.28175001e-02] [ 1.37578721e-16 1.33334802e-15 -1.41279109e-01] [-2.66076343e-16 -2.57868632e-15 2.73232869e-01] [-2.24620481e-16 -2.17691567e-15 2.30661989e-01] [-2.28181472e-16 -2.21142712e-15 2.34318759e-01] [-1.52047545e-16 -1.47357304e-15 1.56137094e-01] [ 5.65298969e-17 5.47861077e-16 -5.80503541e-02] [ 1.03958291e-16 1.00751468e-15 -1.06754406e-01] [-3.20288169e-16 -3.10408175e-15 3.28902804e-01] [ 2.91194938e-16 2.82212389e-15 -2.99027067e-01] [-8.27226922e-17 -8.01709286e-16 8.49476444e-02] [ 9.01509362e-17 8.73700319e-16 -9.25756822e-02] [ 2.36065143e-17 2.28783194e-16 -2.42414473e-02] [-1.12434970e-16 -1.08966666e-15 1.15459079e-01] [ 1.07945880e-15 1.04616051e-14 -1.10849248e+00] [ 4.27607190e-16 4.14416704e-15 -4.39108333e-01] [ 3.36073347e-17 3.25706424e-16 -3.45112549e-02] [ 1.23939593e-16 1.20116403e-15 -1.27273136e-01] [ 1.14546367e-15 1.11012932e-14 -1.17627265e+00] [ 8.18882706e-16 7.93622465e-15 -8.40907798e-01] [ 1.09963400e-15 1.06571336e-14 -1.12921032e+00] [ 4.63601681e-17 4.49300866e-16 -4.76070951e-02] [ 1.01463883e-16 9.83340063e-16 -1.04192908e-01] [-3.25577125e-16 -3.15533981e-15 3.34334015e-01] [-1.39112667e-16 -1.34821430e-15 1.42854313e-01] [-1.21539070e-16 -1.17789929e-15 1.24808047e-01] [-4.51990732e-17 -4.38048082e-16 4.64147708e-02] [ 8.46483943e-18 8.20372281e-17 -8.69251411e-03] [-1.07115919e-16 -1.03811692e-15 1.09996964e-01] [ 9.38333396e-16 9.09388435e-15 -9.63571294e-01] [-6.68152959e-16 -6.47542309e-15 6.86123945e-01] [ 8.14791369e-16 7.89657334e-15 -8.36706417e-01] [ 2.72272313e-16 2.63873474e-15 -2.79595490e-01] [ 2.69261603e-16 2.60955635e-15 -2.76503801e-01] [ 1.22707418e-16 1.18922238e-15 -1.26007820e-01] [-2.75545904e-16 -2.67046084e-15 2.82957129e-01] [-1.33003321e-16 -1.28900541e-15 1.36580647e-01] [-3.42848544e-16 -3.32272625e-15 3.52069975e-01] [-8.65494791e-16 -8.38796698e-15 8.88773585e-01] [-6.87854998e-19 -6.66636596e-18 7.06355901e-04]] stress = [ 1.09687957e-02 1.09687957e-02 -9.91578632e-03 3.73048269e-17 8.70775906e-18 -3.71311529e-18] energy per atom = -9.16736228576485 =============================================== ==== 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 16:59:11 -151.096140 3.226704 BFGS: 1 16:59:11 -151.538259 3.217901 BFGS: 2 16:59:11 -152.016152 3.207683 BFGS: 3 16:59:12 -152.492278 3.196826 BFGS: 4 16:59:12 -152.966594 3.185360 BFGS: 5 16:59:12 -153.439042 3.173306 BFGS: 6 16:59:12 -153.909559 3.160676 BFGS: 7 16:59:12 -154.378077 3.147476 BFGS: 8 16:59:13 -154.844521 3.133708 BFGS: 9 16:59:13 -155.308816 3.119369 BFGS: 10 16:59:13 -155.770880 3.104456 BFGS: 11 16:59:13 -156.230631 3.088961 BFGS: 12 16:59:13 -156.687984 3.072877 BFGS: 13 16:59:13 -157.142852 3.056195 BFGS: 14 16:59:13 -157.595145 3.038904 BFGS: 15 16:59:14 -158.044772 3.020995 BFGS: 16 16:59:14 -158.492696 3.002455 BFGS: 17 16:59:14 -158.941164 3.003363 BFGS: 18 16:59:14 -159.386059 2.983627 BFGS: 19 16:59:14 -159.827928 2.963223 BFGS: 20 16:59:14 -160.266731 2.944178 BFGS: 21 16:59:14 -160.702302 2.923293 BFGS: 22 16:59:15 -161.134479 2.901024 BFGS: 23 16:59:15 -161.563198 2.877970 BFGS: 24 16:59:15 -161.988358 2.854144 BFGS: 25 16:59:15 -162.409854 2.829548 BFGS: 26 16:59:15 -162.827578 2.804178 BFGS: 27 16:59:15 -163.241416 2.778026 BFGS: 28 16:59:15 -163.651252 2.751081 BFGS: 29 16:59:15 -164.056968 2.723331 BFGS: 30 16:59:15 -164.458443 2.694761 BFGS: 31 16:59:15 -164.855554 2.665356 BFGS: 32 16:59:15 -165.248175 2.635103 BFGS: 33 16:59:15 -165.636177 2.603984 BFGS: 34 16:59:15 -166.019431 2.571985 BFGS: 35 16:59:15 -166.397803 2.539089 BFGS: 36 16:59:15 -166.771157 2.505278 BFGS: 37 16:59:16 -167.139356 2.470538 BFGS: 38 16:59:16 -167.502259 2.434849 BFGS: 39 16:59:16 -167.859724 2.398195 BFGS: 40 16:59:16 -168.211629 2.360940 BFGS: 41 16:59:16 -168.557807 2.322306 BFGS: 42 16:59:16 -168.898100 2.282654 BFGS: 43 16:59:16 -169.232356 2.241965 BFGS: 44 16:59:16 -169.560418 2.200219 BFGS: 45 16:59:17 -169.882127 2.157399 BFGS: 46 16:59:17 -170.197320 2.113483 BFGS: 47 16:59:17 -170.505832 2.068453 BFGS: 48 16:59:17 -170.807495 2.022289 BFGS: 49 16:59:17 -171.102138 1.974970 BFGS: 50 16:59:17 -171.389588 1.926477 BFGS: 51 16:59:18 -171.669667 1.876787 BFGS: 52 16:59:18 -171.942195 1.825881 BFGS: 53 16:59:18 -172.207001 1.774306 BFGS: 54 16:59:18 -172.464061 1.721779 BFGS: 55 16:59:18 -172.713058 1.667294 BFGS: 56 16:59:18 -172.953741 1.611376 BFGS: 57 16:59:18 -173.185923 1.554096 BFGS: 58 16:59:19 -173.409407 1.495459 BFGS: 59 16:59:19 -173.623993 1.435450 BFGS: 60 16:59:19 -173.829474 1.374049 BFGS: 61 16:59:19 -174.025642 1.311232 BFGS: 62 16:59:19 -174.212286 1.246978 BFGS: 63 16:59:19 -174.389190 1.181265 BFGS: 64 16:59:19 -174.556136 1.114069 BFGS: 65 16:59:20 -174.712904 1.045369 BFGS: 66 16:59:20 -174.859269 0.975144 BFGS: 67 16:59:20 -174.995004 0.903372 BFGS: 68 16:59:20 -175.119881 0.830033 BFGS: 69 16:59:20 -175.233696 0.755379 BFGS: 70 16:59:20 -175.336265 0.678993 BFGS: 71 16:59:21 -175.427281 0.600913 BFGS: 72 16:59:21 -175.506504 0.521185 BFGS: 73 16:59:21 -175.573700 0.439782 BFGS: 74 16:59:21 -175.628638 0.356756 BFGS: 75 16:59:21 -175.671093 0.272134 BFGS: 76 16:59:21 -175.700853 0.185979 BFGS: 77 16:59:21 -175.717737 0.098456 BFGS: 78 16:59:22 -175.721913 0.026381 BFGS: 79 16:59:22 -175.721935 0.027791 BFGS: 80 16:59:22 -175.722232 0.041799 BFGS: 81 16:59:22 -175.722752 0.060232 BFGS: 82 16:59:22 -175.724363 0.105272 BFGS: 83 16:59:22 -175.726390 0.147720 BFGS: 84 16:59:22 -175.728354 0.191381 BFGS: 85 16:59:22 -175.730402 0.236146 BFGS: 86 16:59:22 -175.732757 0.281602 BFGS: 87 16:59:23 -175.735789 0.329049 BFGS: 88 16:59:23 -175.739878 0.375208 BFGS: 89 16:59:23 -175.745325 0.420894 BFGS: 90 16:59:23 -175.752400 0.465612 BFGS: 91 16:59:23 -175.761380 0.510048 BFGS: 92 16:59:23 -175.772566 0.554874 BFGS: 93 16:59:23 -175.786218 0.597761 BFGS: 94 16:59:23 -175.802551 0.640367 BFGS: 95 16:59:24 -175.821764 0.682457 BFGS: 96 16:59:24 -175.844019 0.723408 BFGS: 97 16:59:24 -175.869474 0.763779 BFGS: 98 16:59:24 -175.898258 0.803464 BFGS: 99 16:59:24 -175.930493 0.842583 BFGS: 100 16:59:24 -175.966278 0.881105 BFGS: 101 16:59:24 -176.005697 0.919048 BFGS: 102 16:59:24 -176.048825 0.956366 BFGS: 103 16:59:24 -176.095736 0.993201 BFGS: 104 16:59:24 -176.146495 1.029645 BFGS: 105 16:59:25 -176.201167 1.065605 BFGS: 106 16:59:25 -176.259816 1.101198 BFGS: 107 16:59:25 -176.322513 1.136458 BFGS: 108 16:59:25 -176.389341 1.171797 BFGS: 109 16:59:25 -176.460379 1.206610 BFGS: 110 16:59:25 -176.535737 1.241305 BFGS: 111 16:59:25 -176.615571 1.275933 BFGS: 112 16:59:25 -176.700023 1.310522 BFGS: 113 16:59:26 -176.789334 1.345083 BFGS: 114 16:59:26 -176.883787 1.380148 BFGS: 115 16:59:26 -176.983735 1.415087 BFGS: 116 16:59:26 -177.089653 1.450503 BFGS: 117 16:59:26 -177.202155 1.486821 BFGS: 118 16:59:26 -177.322071 1.523864 BFGS: 119 16:59:26 -177.450577 1.562060 BFGS: 120 16:59:26 -177.589095 1.601269 BFGS: 121 16:59:27 -177.739635 1.642041 BFGS: 122 16:59:27 -177.905038 1.684745 BFGS: 123 16:59:27 -178.089345 1.730071 BFGS: 124 16:59:27 -178.298344 1.778451 BFGS: 125 16:59:27 -178.540451 1.830794 BFGS: 126 16:59:27 -178.827873 1.993203 BFGS: 127 16:59:27 -179.178708 2.385890 BFGS: 128 16:59:28 -179.617674 2.873652 BFGS: 129 16:59:28 -180.178103 3.466565 BFGS: 130 16:59:28 -180.900463 4.168690 BFGS: 131 16:59:28 -181.717543 4.839194 BFGS: 132 16:59:28 -182.605986 5.442195 BFGS: 133 16:59:28 -183.558507 5.961540 BFGS: 134 16:59:28 -184.566773 6.393195 BFGS: 135 16:59:28 -185.621987 6.741896 BFGS: 136 16:59:29 -186.714227 7.016757 BFGS: 137 16:59:29 -187.834721 7.237776 BFGS: 138 16:59:29 -188.972647 7.436764 BFGS: 139 16:59:29 -190.103341 7.571577 BFGS: 140 16:59:29 -191.211078 7.639342 BFGS: 141 16:59:29 -192.266913 7.662262 BFGS: 142 16:59:29 -193.297727 7.606532 BFGS: 143 16:59:29 -194.306086 7.469740 BFGS: 144 16:59:30 -195.290320 7.250298 BFGS: 145 16:59:30 -196.247948 6.950728 BFGS: 146 16:59:30 -197.175929 6.575937 BFGS: 147 16:59:30 -198.070562 6.135409 BFGS: 148 16:59:30 -198.927730 5.648183 BFGS: 149 16:59:30 -199.744910 5.135373 BFGS: 150 16:59:30 -200.519344 4.576173 BFGS: 151 16:59:30 -201.249204 3.986650 BFGS: 152 16:59:31 -201.931174 3.384493 BFGS: 153 16:59:31 -202.565186 2.787587 BFGS: 154 16:59:31 -203.156996 2.208842 BFGS: 155 16:59:31 -203.697619 1.691656 BFGS: 156 16:59:31 -204.155679 1.596411 BFGS: 157 16:59:31 -204.560971 1.595429 BFGS: 158 16:59:31 -204.935636 1.648240 BFGS: 159 16:59:31 -205.296315 1.710218 BFGS: 160 16:59:31 -205.655505 1.779540 BFGS: 161 16:59:32 -206.021559 2.023244 BFGS: 162 16:59:32 -206.391501 2.393726 BFGS: 163 16:59:32 -206.774155 2.804617 BFGS: 164 16:59:32 -207.181050 3.261972 BFGS: 165 16:59:32 -207.629560 3.785395 BFGS: 166 16:59:32 -208.149618 4.402165 BFGS: 167 16:59:32 -208.796727 5.147622 BFGS: 168 16:59:32 -209.443821 5.826464 BFGS: 169 16:59:33 -210.090230 6.405276 BFGS: 170 16:59:33 -210.743390 6.868462 BFGS: 171 16:59:33 -211.409549 7.206920 BFGS: 172 16:59:33 -212.093207 7.407465 BFGS: 173 16:59:33 -212.799857 7.459655 BFGS: 174 16:59:33 -213.542279 7.347892 BFGS: 175 16:59:33 -214.385447 7.067004 BFGS: 176 16:59:33 -215.194240 6.467851 BFGS: 177 16:59:34 -216.056094 5.549733 BFGS: 178 16:59:34 -216.994364 5.450262 BFGS: 179 16:59:34 -218.049150 5.932983 BFGS: 180 16:59:34 -219.065749 6.320170 BFGS: 181 16:59:34 -220.042520 6.601358 BFGS: 182 16:59:34 -220.926128 6.773420 BFGS: 183 16:59:34 -221.758909 6.869996 BFGS: 184 16:59:34 -222.561611 6.911701 BFGS: 185 16:59:35 -223.346744 6.911842 BFGS: 186 16:59:35 -224.122690 6.872562 BFGS: 187 16:59:35 -224.893913 6.799613 BFGS: 188 16:59:35 -225.663301 6.846799 BFGS: 189 16:59:35 -226.431700 7.621354 BFGS: 190 16:59:35 -227.198554 8.400812 BFGS: 191 16:59:35 -227.963352 9.172132 BFGS: 192 16:59:35 -228.723895 9.939706 BFGS: 193 16:59:35 -229.479261 10.689366 BFGS: 194 16:59:36 -230.227977 11.422688 BFGS: 195 16:59:36 -230.969549 12.131392 BFGS: 196 16:59:36 -231.702212 12.815138 BFGS: 197 16:59:36 -232.425917 13.467273 BFGS: 198 16:59:36 -233.143779 14.073059 BFGS: 199 16:59:36 -233.853562 14.650722 BFGS: 200 16:59:36 -234.558528 15.190767 BFGS: 201 16:59:36 -235.258833 15.683039 BFGS: 202 16:59:37 -235.955141 16.135787 BFGS: 203 16:59:37 -236.648757 16.543133 BFGS: 204 16:59:37 -237.340489 16.908358 BFGS: 205 16:59:37 -238.031440 17.235505 BFGS: 206 16:59:37 -238.722366 17.527986 BFGS: 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17:00:49 -494.854243 0.308358 BFGS: 877 17:00:49 -494.859225 0.284821 BFGS: 878 17:00:49 -494.863663 0.261699 BFGS: 879 17:00:49 -494.867559 0.251198 BFGS: 880 17:00:49 -494.870910 0.248220 BFGS: 881 17:00:49 -494.873759 0.250306 BFGS: 882 17:00:49 -494.876163 0.265317 BFGS: 883 17:00:50 -494.878187 0.279846 BFGS: 884 17:00:50 -494.879892 0.301838 BFGS: 885 17:00:50 -494.881340 0.348985 BFGS: 886 17:00:50 -494.882521 0.391785 BFGS: 887 17:00:50 -494.883511 0.436779 BFGS: 888 17:00:50 -494.884292 0.482270 BFGS: 889 17:00:50 -494.884887 0.527752 BFGS: 890 17:00:51 -494.885260 0.565204 BFGS: 891 17:00:51 -494.885451 0.590596 BFGS: 892 17:00:51 -494.885550 0.605334 BFGS: 893 17:00:51 -494.885602 0.613321 BFGS: 894 17:00:51 -494.885628 0.615438 BFGS: 895 17:00:51 -494.885641 0.615069 BFGS: 896 17:00:51 -494.885646 0.613748 BFGS: 897 17:00:52 -494.885651 0.611078 BFGS: 898 17:00:52 -494.885652 0.610301 BFGS: 899 17:00:52 -494.885655 0.608974 BFGS: 900 17:00:52 -494.885658 0.608580 BFGS: 901 17:00:52 -494.885667 0.608528 BFGS: 902 17:00:52 -494.885686 0.609029 BFGS: 903 17:00:52 -494.885735 0.610386 BFGS: 904 17:00:53 -494.885860 0.612933 BFGS: 905 17:00:53 -494.886186 0.617169 BFGS: 906 17:00:53 -494.887026 0.623232 BFGS: 907 17:00:53 -494.888124 0.626127 BFGS: 908 17:00:53 -494.889417 0.626754 BFGS: 909 17:00:53 -494.890858 0.625914 BFGS: 910 17:00:54 -494.892409 0.624069 BFGS: 911 17:00:54 -494.894042 0.621487 BFGS: 912 17:00:54 -494.895736 0.618339 BFGS: 913 17:00:54 -494.897477 0.614740 BFGS: 914 17:00:54 -494.899252 0.610773 BFGS: 915 17:00:54 -494.901050 0.606501 BFGS: 916 17:00:54 -494.902864 0.602010 BFGS: 917 17:00:55 -494.904686 0.597322 BFGS: 918 17:00:55 -494.906509 0.592395 BFGS: 919 17:00:55 -494.908328 0.587316 BFGS: 920 17:00:55 -494.910137 0.582105 BFGS: 921 17:00:55 -494.911932 0.576783 BFGS: 922 17:00:55 -494.913710 0.571367 BFGS: 923 17:00:56 -494.915425 0.566530 BFGS: 924 17:00:56 -494.917115 0.561899 BFGS: 925 17:00:56 -494.918782 0.557059 BFGS: 926 17:00:56 -494.920428 0.552062 BFGS: 927 17:00:56 -494.922059 0.546934 BFGS: 928 17:00:57 -494.923680 0.542292 BFGS: 929 17:00:57 -494.925271 0.537503 BFGS: 930 17:00:57 -494.926833 0.532622 BFGS: 931 17:00:57 -494.928363 0.527670 BFGS: 932 17:00:57 -494.929862 0.522654 BFGS: 933 17:00:57 -494.931330 0.517560 BFGS: 934 17:00:57 -494.932765 0.512401 BFGS: 935 17:00:58 -494.934167 0.507182 BFGS: 936 17:00:58 -494.935535 0.501907 BFGS: 937 17:00:58 -494.936870 0.496580 BFGS: 938 17:00:58 -494.938171 0.491204 BFGS: 939 17:00:58 -494.939437 0.485782 BFGS: 940 17:00:58 -494.940668 0.480316 BFGS: 941 17:00:58 -494.941861 0.474806 BFGS: 942 17:00:58 -494.943020 0.469350 BFGS: 943 17:00:58 -494.944145 0.463795 BFGS: 944 17:00:58 -494.945234 0.458193 BFGS: 945 17:00:58 -494.946287 0.452552 BFGS: 946 17:00:59 -494.947302 0.446723 BFGS: 947 17:00:59 -494.948284 0.442101 BFGS: 948 17:00:59 -494.949229 0.435970 BFGS: 949 17:00:59 -494.950139 0.430311 BFGS: 950 17:00:59 -494.951013 0.424584 BFGS: 951 17:00:59 -494.951849 0.418827 BFGS: 952 17:00:59 -494.952649 0.413041 BFGS: 953 17:00:59 -494.953412 0.407230 BFGS: 954 17:00:59 -494.954137 0.401396 BFGS: 955 17:01:00 -494.954825 0.395538 BFGS: 956 17:01:00 -494.955476 0.389659 BFGS: 957 17:01:00 -494.956089 0.383759 BFGS: 958 17:01:00 -494.956664 0.377837 BFGS: 959 17:01:00 -494.957203 0.371896 BFGS: 960 17:01:00 -494.957703 0.365934 BFGS: 961 17:01:00 -494.958166 0.359952 BFGS: 962 17:01:01 -494.958591 0.353949 BFGS: 963 17:01:01 -494.958979 0.347926 BFGS: 964 17:01:01 -494.959329 0.341882 BFGS: 965 17:01:01 -494.959642 0.335817 BFGS: 966 17:01:01 -494.959917 0.329728 BFGS: 967 17:01:01 -494.960155 0.323615 BFGS: 968 17:01:02 -494.960356 0.317475 BFGS: 969 17:01:02 -494.960520 0.311304 BFGS: 970 17:01:02 -494.960648 0.305097 BFGS: 971 17:01:02 -494.960740 0.298845 BFGS: 972 17:01:02 -494.960798 0.292530 BFGS: 973 17:01:02 -494.960826 0.286124 BFGS: 974 17:01:02 -494.960834 0.284642 BFGS: 975 17:01:03 -494.960865 0.279000 BFGS: 976 17:01:03 -494.960901 0.274702 BFGS: 977 17:01:03 -494.961010 0.270320 BFGS: 978 17:01:03 -494.961176 0.268052 BFGS: 979 17:01:03 -494.961406 0.263912 BFGS: 980 17:01:04 -494.961580 0.260829 BFGS: 981 17:01:04 -494.961759 0.258112 BFGS: 982 17:01:04 -494.961986 0.255126 BFGS: 983 17:01:04 -494.962296 0.253051 BFGS: 984 17:01:04 -494.962734 0.254843 BFGS: 985 17:01:04 -494.963365 0.255850 BFGS: 986 17:01:04 -494.964300 0.255528 BFGS: 987 17:01:05 -494.965783 0.252630 BFGS: 988 17:01:05 -494.968655 0.242149 BFGS: 989 17:01:05 -494.974110 0.198856 BFGS: 990 17:01:05 -494.975080 0.190006 BFGS: 991 17:01:05 -494.975939 0.183019 BFGS: 992 17:01:05 -494.976749 0.176782 BFGS: 993 17:01:06 -494.977523 0.170898 BFGS: 994 17:01:06 -494.978269 0.165198 BFGS: 995 17:01:06 -494.978988 0.159601 BFGS: 996 17:01:06 -494.979681 0.154063 BFGS: 997 17:01:06 -494.980349 0.148560 BFGS: 998 17:01:06 -494.980993 0.143079 BFGS: 999 17:01:06 -494.981612 0.137614 BFGS: 1000 17:01:07 -494.982207 0.133179 BFGS: 1001 17:01:07 -494.982782 0.126830 BFGS: 1002 17:01:07 -494.983331 0.121354 BFGS: 1003 17:01:07 -494.983855 0.115901 BFGS: 1004 17:01:07 -494.984355 0.110467 BFGS: 1005 17:01:07 -494.984831 0.105039 BFGS: 1006 17:01:08 -494.985282 0.099616 BFGS: 1007 17:01:08 -494.985710 0.094196 BFGS: 1008 17:01:08 -494.986114 0.088779 BFGS: 1009 17:01:08 -494.986494 0.083365 BFGS: 1010 17:01:08 -494.986850 0.077953 BFGS: 1011 17:01:08 -494.987182 0.072544 BFGS: 1012 17:01:08 -494.987490 0.067136 BFGS: 1013 17:01:09 -494.987775 0.061730 BFGS: 1014 17:01:09 -494.988038 0.056326 BFGS: 1015 17:01:09 -494.988281 0.051151 BFGS: 1016 17:01:09 -494.988498 0.045888 BFGS: 1017 17:01:09 -494.988690 0.040554 BFGS: 1018 17:01:09 -494.988858 0.035176 BFGS: 1019 17:01:09 -494.989002 0.029784 BFGS: 1020 17:01:09 -494.989121 0.024385 BFGS: 1021 17:01:09 -494.989217 0.018985 BFGS: 1022 17:01:09 -494.989289 0.013585 BFGS: 1023 17:01:09 -494.989337 0.008187 BFGS: 1024 17:01:10 -494.989361 0.002791 BFGS: 1025 17:01:10 -494.989365 0.000121 BFGS: 1026 17:01:10 -494.989365 0.000099 BFGS: 1027 17:01:10 -494.989365 0.000030 BFGS: 1028 17:01:10 -494.989365 0.000019 BFGS: 1029 17:01:10 -494.989365 0.000005 BFGS: 1030 17:01:10 -494.989365 0.000003 BFGS: 1031 17:01:10 -494.989365 0.000001 BFGS: 1032 17:01:10 -494.989365 0.000001 BFGS: 1033 17:01:10 -494.989365 0.000000 BFGS: 1034 17:01:10 -494.989365 0.000000 BFGS: 1035 17:01:10 -494.989365 0.000000 BFGS: 1036 17:01:10 -494.989365 0.000000 BFGS: 1037 17:01:10 -494.989365 0.000000 Minimization converged after 1037 steps. Maximum force component: 1.4839020480157497e-08 eV/Angstrom Maximum stress component: 4.1081374755116276e-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 1.38695405e-01] [3.33333330e-01 6.66666670e-01 2.27850806e-01] [3.33333330e-01 6.66666670e-01 3.20697003e-01] [3.33333330e-01 6.66666670e-01 9.96592843e-01] [3.33333330e-01 6.66666670e-01 4.60574661e-01] [3.33333330e-01 6.66666670e-01 9.06142721e-01] [3.33333330e-01 6.66666670e-01 8.16919887e-01] [3.33333330e-01 6.66666670e-01 6.36837210e-01] [3.33333330e-01 6.66666670e-01 7.27530491e-01] [9.99999997e-01 3.33333355e-09 7.15774531e-01] [9.99999997e-01 3.33333355e-09 8.08232065e-01] [9.99999997e-01 3.33333355e-09 6.24808180e-01] [9.99999997e-01 3.33333355e-09 2.13966890e-01] [9.99999997e-01 3.33333355e-09 9.73553207e-01] [9.99999997e-01 3.33333355e-09 4.83849214e-01] [9.99999997e-01 3.33333355e-09 6.31154635e-02] [9.99999997e-01 3.33333355e-09 3.93464503e-01] [9.99999997e-01 3.33333355e-09 3.02672184e-01] [6.66666663e-01 3.33333337e-01 8.31615177e-01] [6.66666663e-01 3.33333337e-01 1.24371971e-01] [6.66666663e-01 3.33333337e-01 2.38892638e-01] [6.66666663e-01 3.33333337e-01 4.69176436e-01] [6.66666663e-01 3.33333337e-01 5.59177032e-01] [6.66666663e-01 3.33333337e-01 6.49509396e-01] [6.66666663e-01 3.33333337e-01 7.40232273e-01] [6.66666663e-01 3.33333337e-01 9.84732113e-01] [3.33333330e-01 6.66666670e-01 2.75236389e-01] [3.33333330e-01 6.66666670e-01 4.11286213e-01] [3.33333330e-01 6.66666670e-01 1.82927385e-01] [3.33333330e-01 6.66666670e-01 5.90570073e-01] [3.33333330e-01 6.66666670e-01 9.41669783e-02] [3.33333330e-01 6.66666670e-01 6.82234112e-01] [3.33333330e-01 6.66666670e-01 7.72344860e-01] [3.33333330e-01 6.66666670e-01 8.60597726e-01] [3.33333330e-01 6.66666670e-01 9.51909481e-01] [9.99999997e-01 3.33333355e-09 1.81554323e-02] [9.99999997e-01 3.33333355e-09 4.39800359e-01] [9.99999997e-01 3.33333355e-09 5.76729364e-01] [9.99999997e-01 3.33333355e-09 9.27137115e-01] [9.99999997e-01 3.33333355e-09 6.69049597e-01] [9.99999997e-01 3.33333355e-09 7.60206047e-01] [9.99999997e-01 3.33333355e-09 2.57880820e-01] [9.99999997e-01 3.33333355e-09 1.59589202e-01] [9.99999997e-01 3.33333355e-09 3.47748683e-01] [6.66666663e-01 3.33333337e-01 6.96053977e-01] [6.66666663e-01 3.33333337e-01 6.05468363e-01] [6.66666663e-01 3.33333337e-01 7.87280227e-01] [6.66666663e-01 3.33333337e-01 7.84382426e-02] [6.66666663e-01 3.33333337e-01 5.13517619e-01] [6.66666663e-01 3.33333337e-01 8.83166020e-01] [6.66666663e-01 3.33333337e-01 1.94148178e-01] [6.66666663e-01 3.33333337e-01 4.23495683e-01]] cellpar = Cell([[3.4002367470382975, 2.931357391200851e-17, -2.163172957222563e-15], [-1.7001183735191487, 2.9446914018165145, -1.4431633223865284e-14], [-4.329194162782894e-14, -4.290543081382058e-13, 47.408268123251005]]) forces = [[-1.66717930e-25 -1.65229470e-24 1.82569966e-10] [-2.78383778e-24 -2.75898365e-23 3.04853335e-09] [ 5.55541581e-24 5.50575535e-23 -6.08357860e-09] [-3.86802997e-24 -3.83349617e-23 4.23581376e-09] [ 3.95858314e-24 3.92348755e-23 -4.33522765e-09] [ 2.09568906e-24 2.07697873e-23 -2.29495340e-09] [-9.86828096e-24 -9.78017687e-23 1.08065864e-08] [ 5.40166936e-24 5.35344321e-23 -5.91527614e-09] [ 3.73941939e-24 3.70603382e-23 -4.09497450e-09] [-1.35505901e-23 -1.34296103e-22 1.48390205e-08] [ 3.94580047e-25 3.91057234e-24 -4.32097891e-10] [ 1.63881996e-24 1.62418856e-23 -1.79464383e-09] [ 7.24917038e-24 7.18444973e-23 -7.93844305e-09] [-2.21248929e-25 -2.19273617e-24 2.42285935e-10] [-4.77138267e-24 -4.72873624e-23 5.22501292e-09] [ 2.79267222e-24 2.76777005e-23 -3.05823912e-09] [ 6.12348315e-24 6.06881264e-23 -6.70572213e-09] [-1.98167633e-24 -1.96404557e-23 2.17016267e-09] [-6.40760612e-24 -6.35046063e-23 7.01692302e-09] [ 2.77964000e-24 2.75482335e-23 -3.04393643e-09] [ 6.50918187e-24 6.45103949e-23 -7.12806290e-09] [-1.65424457e-25 -1.64137504e-24 1.81341497e-10] [-6.11322852e-25 -6.05888701e-24 6.69472745e-10] [ 5.60835746e-25 5.55856956e-24 -6.14193008e-10] [ 3.90839216e-24 3.87346965e-23 -4.27998237e-09] [-2.62986958e-25 -2.60639008e-24 2.87992540e-10] [-1.46769969e-24 -1.45462689e-23 1.60728427e-09] [-2.32470853e-24 -2.30404849e-23 2.54584272e-09] [-1.86409065e-24 -1.84738637e-23 2.04127127e-09] [-4.56801449e-24 -4.52723122e-23 5.00235488e-09] [-3.55357239e-24 -3.52190773e-23 3.89151928e-09] [-6.33670792e-25 -6.28013374e-24 6.93922095e-10] [ 1.17429899e-23 1.16381484e-22 -1.28595482e-08] [-1.23984619e-24 -1.22879225e-23 1.35775012e-09] [ 1.01599021e-23 1.00691944e-22 -1.11259358e-08] [-7.73553017e-24 -7.66646730e-23 8.47104738e-09] [-4.51697764e-24 -4.47671170e-23 4.94652797e-09] [ 4.36047048e-25 4.32154016e-24 -4.77507697e-10] [ 8.13552216e-25 8.06288815e-24 -8.90907179e-10] [-3.80329550e-24 -3.76933964e-23 4.16492414e-09] [ 1.21249752e-23 1.20167233e-22 -1.32778539e-08] [-2.23428407e-24 -2.21432927e-23 2.44671860e-09] [ 6.31388536e-25 6.25751494e-24 -6.91422835e-10] [-6.32699142e-24 -6.27050266e-23 6.92857911e-09] [-3.95823172e-24 -3.92286885e-23 4.33456866e-09] [ 1.46386677e-24 1.45079027e-23 -1.60304775e-09] [ 2.43714760e-24 2.41538872e-23 -2.66887883e-09] [ 2.47252989e-24 2.45045512e-23 -2.70762538e-09] [-8.33388674e-25 -8.25948173e-24 9.12629747e-10] [-3.01530844e-24 -2.98838774e-23 3.30201293e-09] [-6.43204267e-24 -6.37461734e-23 7.04362040e-09] [ 4.17707011e-24 4.13977453e-23 -4.57423541e-09]] stress = [-1.29953971e-11 -1.29953971e-11 4.10813748e-11 9.88139067e-26 1.42682307e-26 -4.59107298e-26] energy per atom = -9.519026240754023 =============================================== ==== 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 17:01:15 -151.099028 3.226532 BFGS: 1 17:01:15 -151.541120 3.217757 BFGS: 2 17:01:15 -152.019007 3.207562 BFGS: 3 17:01:15 -152.495125 3.196720 BFGS: 4 17:01:15 -152.969430 3.185265 BFGS: 5 17:01:15 -153.441865 3.173218 BFGS: 6 17:01:16 -153.912369 3.160592 BFGS: 7 17:01:16 -154.380871 3.147395 BFGS: 8 17:01:16 -154.847300 3.133628 BFGS: 9 17:01:16 -155.311577 3.119289 BFGS: 10 17:01:16 -155.773623 3.104376 BFGS: 11 17:01:16 -156.233356 3.088880 BFGS: 12 17:01:16 -156.690689 3.072795 BFGS: 13 17:01:16 -157.145536 3.056112 BFGS: 14 17:01:16 -157.597808 3.038820 BFGS: 15 17:01:16 -158.047413 3.020909 BFGS: 16 17:01:17 -158.495314 3.002368 BFGS: 17 17:01:17 -158.943784 3.003277 BFGS: 18 17:01:17 -159.388654 2.983540 BFGS: 19 17:01:17 -159.830498 2.963134 BFGS: 20 17:01:17 -160.269275 2.944314 BFGS: 21 17:01:17 -160.704807 2.923224 BFGS: 22 17:01:17 -161.136954 2.900946 BFGS: 23 17:01:17 -161.565642 2.877886 BFGS: 24 17:01:18 -161.990772 2.854056 BFGS: 25 17:01:18 -162.412238 2.829457 BFGS: 26 17:01:18 -162.829930 2.804085 BFGS: 27 17:01:18 -163.243736 2.777932 BFGS: 28 17:01:18 -163.653539 2.750986 BFGS: 29 17:01:18 -164.059222 2.723235 BFGS: 30 17:01:18 -164.460662 2.694664 BFGS: 31 17:01:18 -164.857738 2.665259 BFGS: 32 17:01:18 -165.250322 2.635005 BFGS: 33 17:01:18 -165.638287 2.603886 BFGS: 34 17:01:18 -166.021502 2.571887 BFGS: 35 17:01:19 -166.399835 2.538990 BFGS: 36 17:01:19 -166.773149 2.505180 BFGS: 37 17:01:19 -167.141307 2.470439 BFGS: 38 17:01:19 -167.504168 2.434751 BFGS: 39 17:01:19 -167.861590 2.398098 BFGS: 40 17:01:19 -168.213452 2.360843 BFGS: 41 17:01:19 -168.559584 2.322210 BFGS: 42 17:01:19 -168.899832 2.282559 BFGS: 43 17:01:19 -169.234042 2.241870 BFGS: 44 17:01:19 -169.562056 2.200126 BFGS: 45 17:01:20 -169.883717 2.157307 BFGS: 46 17:01:20 -170.198860 2.113393 BFGS: 47 17:01:20 -170.507322 2.068365 BFGS: 48 17:01:20 -170.808935 2.022203 BFGS: 49 17:01:20 -171.103527 1.974887 BFGS: 50 17:01:20 -171.390925 1.926396 BFGS: 51 17:01:20 -171.670951 1.876710 BFGS: 52 17:01:20 -171.943426 1.825807 BFGS: 53 17:01:20 -172.208179 1.774211 BFGS: 54 17:01:21 -172.465173 1.721654 BFGS: 55 17:01:21 -172.714121 1.667218 BFGS: 56 17:01:21 -172.954750 1.611317 BFGS: 57 17:01:21 -173.186877 1.554046 BFGS: 58 17:01:21 -173.410307 1.495417 BFGS: 59 17:01:21 -173.624837 1.435415 BFGS: 60 17:01:21 -173.830264 1.374021 BFGS: 61 17:01:21 -174.026378 1.311212 BFGS: 62 17:01:21 -174.212967 1.246967 BFGS: 63 17:01:22 -174.389818 1.181263 BFGS: 64 17:01:22 -174.556711 1.114078 BFGS: 65 17:01:22 -174.713427 1.045390 BFGS: 66 17:01:22 -174.859741 0.975177 BFGS: 67 17:01:22 -174.995427 0.903419 BFGS: 68 17:01:22 -175.120256 0.830095 BFGS: 69 17:01:22 -175.234026 0.755458 BFGS: 70 17:01:22 -175.336552 0.679089 BFGS: 71 17:01:22 -175.427526 0.601030 BFGS: 72 17:01:23 -175.506712 0.521324 BFGS: 73 17:01:23 -175.573874 0.439946 BFGS: 74 17:01:23 -175.628782 0.356949 BFGS: 75 17:01:23 -175.671212 0.272358 BFGS: 76 17:01:23 -175.700953 0.186241 BFGS: 77 17:01:23 -175.717826 0.098764 BFGS: 78 17:01:23 -175.722001 0.026726 BFGS: 79 17:01:23 -175.722024 0.028128 BFGS: 80 17:01:24 -175.722355 0.042898 BFGS: 81 17:01:24 -175.722900 0.061107 BFGS: 82 17:01:24 -175.724428 0.101155 BFGS: 83 17:01:24 -175.726348 0.138528 BFGS: 84 17:01:24 -175.728448 0.175143 BFGS: 85 17:01:24 -175.731110 0.210442 BFGS: 86 17:01:24 -175.734728 0.244827 BFGS: 87 17:01:24 -175.739576 0.277767 BFGS: 88 17:01:24 -175.745911 0.310869 BFGS: 89 17:01:25 -175.753952 0.343036 BFGS: 90 17:01:25 -175.763867 0.375363 BFGS: 91 17:01:25 -175.775803 0.407872 BFGS: 92 17:01:25 -175.789916 0.441216 BFGS: 93 17:01:25 -175.806330 0.474458 BFGS: 94 17:01:25 -175.825157 0.508253 BFGS: 95 17:01:25 -175.846490 0.542059 BFGS: 96 17:01:25 -175.870409 0.575994 BFGS: 97 17:01:25 -175.896983 0.610106 BFGS: 98 17:01:25 -175.926287 0.644576 BFGS: 99 17:01:25 -175.958380 0.678724 BFGS: 100 17:01:26 -175.993351 0.713089 BFGS: 101 17:01:26 -176.031281 0.747588 BFGS: 102 17:01:26 -176.072266 0.782288 BFGS: 103 17:01:26 -176.116410 0.817182 BFGS: 104 17:01:26 -176.163845 0.852353 BFGS: 105 17:01:26 -176.214736 0.887834 BFGS: 106 17:01:26 -176.269280 0.924476 BFGS: 107 17:01:26 -176.327645 0.960430 BFGS: 108 17:01:26 -176.390227 0.997389 BFGS: 109 17:01:26 -176.457405 1.034478 BFGS: 110 17:01:26 -176.529721 1.072376 BFGS: 111 17:01:26 -176.607896 1.111146 BFGS: 112 17:01:26 -176.692961 1.150980 BFGS: 113 17:01:27 -176.786420 1.192148 BFGS: 114 17:01:27 -176.890556 1.235030 BFGS: 115 17:01:27 -177.009003 1.280275 BFGS: 116 17:01:27 -177.147877 1.328873 BFGS: 117 17:01:27 -177.318210 1.513666 BFGS: 118 17:01:27 -177.540785 1.957934 BFGS: 119 17:01:27 -177.857237 2.622165 BFGS: 120 17:01:27 -178.261717 3.420032 BFGS: 121 17:01:27 -178.715372 4.222864 BFGS: 122 17:01:27 -179.217720 4.979758 BFGS: 123 17:01:27 -179.764886 5.653810 BFGS: 124 17:01:27 -180.349507 6.222423 BFGS: 125 17:01:28 -180.962645 6.678423 BFGS: 126 17:01:28 -181.595513 7.027170 BFGS: 127 17:01:28 -182.240025 7.280639 BFGS: 128 17:01:28 -182.889249 7.451620 BFGS: 129 17:01:28 -183.536930 7.549414 BFGS: 130 17:01:28 -184.176424 7.580750 BFGS: 131 17:01:28 -184.808893 7.536955 BFGS: 132 17:01:28 -185.428604 7.405369 BFGS: 133 17:01:28 -186.031478 7.184228 BFGS: 134 17:01:28 -186.613731 6.875176 BFGS: 135 17:01:28 -187.172293 6.482994 BFGS: 136 17:01:28 -187.704817 6.015244 BFGS: 137 17:01:28 -188.210424 5.491410 BFGS: 138 17:01:28 -188.688554 4.923038 BFGS: 139 17:01:28 -189.139508 4.303699 BFGS: 140 17:01:28 -189.568314 3.669525 BFGS: 141 17:01:29 -189.981027 3.027674 BFGS: 142 17:01:29 -190.385212 2.401226 BFGS: 143 17:01:29 -190.749902 1.865343 BFGS: 144 17:01:29 -191.098935 2.054404 BFGS: 145 17:01:29 -191.448186 2.482198 BFGS: 146 17:01:29 -191.795497 2.946642 BFGS: 147 17:01:29 -192.143309 3.413867 BFGS: 148 17:01:29 -192.493419 3.888307 BFGS: 149 17:01:29 -192.847761 4.361903 BFGS: 150 17:01:29 -193.208287 4.827670 BFGS: 151 17:01:29 -193.577843 5.279389 BFGS: 152 17:01:29 -193.961750 5.712697 BFGS: 153 17:01:29 -194.365494 6.121796 BFGS: 154 17:01:29 -194.764500 6.474617 BFGS: 155 17:01:29 -195.162614 6.774982 BFGS: 156 17:01:29 -195.565073 7.029106 BFGS: 157 17:01:29 -195.976701 7.242840 BFGS: 158 17:01:29 -196.399096 7.420659 BFGS: 159 17:01:29 -196.830844 7.565641 BFGS: 160 17:01:30 -197.267973 7.680745 BFGS: 161 17:01:30 -197.690315 7.740250 BFGS: 162 17:01:30 -198.094791 7.746867 BFGS: 163 17:01:30 -198.490497 7.720924 BFGS: 164 17:01:30 -198.880283 7.668418 BFGS: 165 17:01:30 -199.265079 7.584467 BFGS: 166 17:01:30 -199.648591 7.463823 BFGS: 167 17:01:30 -200.032193 7.306166 BFGS: 168 17:01:30 -200.392361 7.129266 BFGS: 169 17:01:30 -200.747563 6.937955 BFGS: 170 17:01:30 -201.112219 6.724276 BFGS: 171 17:01:30 -201.497153 6.485995 BFGS: 172 17:01:30 -201.908442 6.217805 BFGS: 173 17:01:30 -202.348031 5.891982 BFGS: 174 17:01:30 -202.811625 5.508863 BFGS: 175 17:01:30 -203.286992 5.062988 BFGS: 176 17:01:30 -203.749525 4.576339 BFGS: 177 17:01:31 -204.150739 4.503381 BFGS: 178 17:01:31 -204.523172 4.817011 BFGS: 179 17:01:31 -204.885909 5.112814 BFGS: 180 17:01:31 -205.253518 5.406470 BFGS: 181 17:01:31 -205.631431 5.703762 BFGS: 182 17:01:31 -206.022538 6.008803 BFGS: 183 17:01:31 -206.430039 6.322520 BFGS: 184 17:01:31 -206.857953 6.647207 BFGS: 185 17:01:31 -207.311383 6.983577 BFGS: 186 17:01:31 -207.797390 7.333172 BFGS: 187 17:01:32 -208.324436 7.696714 BFGS: 188 17:01:32 -208.854200 8.046103 BFGS: 189 17:01:32 -209.375532 8.365741 BFGS: 190 17:01:32 -209.891977 8.665970 BFGS: 191 17:01:32 -210.409201 8.956532 BFGS: 192 17:01:32 -210.894834 9.010307 BFGS: 193 17:01:32 -211.404665 9.070811 BFGS: 194 17:01:32 -211.943713 9.048157 BFGS: 195 17:01:32 -212.521996 8.891611 BFGS: 196 17:01:32 -213.135382 9.169635 BFGS: 197 17:01:32 -213.774584 10.130343 BFGS: 198 17:01:33 -214.382228 11.079663 BFGS: 199 17:01:33 -214.992225 12.064552 BFGS: 200 17:01:33 -215.674236 13.205951 BFGS: 201 17:01:33 -216.392391 14.356885 BFGS: 202 17:01:33 -217.107026 15.409082 BFGS: 203 17:01:33 -217.802360 16.295274 BFGS: 204 17:01:33 -218.501482 17.008489 BFGS: 205 17:01:33 -219.178019 17.499380 BFGS: 206 17:01:33 -219.862247 17.799038 BFGS: 207 17:01:33 -220.533178 17.902904 BFGS: 208 17:01:34 -221.216842 17.852916 BFGS: 209 17:01:34 -221.899515 17.677502 BFGS: 210 17:01:34 -222.666742 17.413686 BFGS: 211 17:01:34 -223.495280 17.074528 BFGS: 212 17:01:34 -224.409147 16.674020 BFGS: 213 17:01:34 -225.406245 16.219489 BFGS: 214 17:01:34 -226.461281 15.710488 BFGS: 215 17:01:34 -227.529089 15.142773 BFGS: 216 17:01:34 -228.456407 14.576998 BFGS: 217 17:01:34 -229.292077 13.991817 BFGS: 218 17:01:35 -230.029054 13.409893 BFGS: 219 17:01:35 -230.687853 12.849192 BFGS: 220 17:01:35 -231.285216 12.329148 BFGS: 221 17:01:35 -231.844617 11.851134 BFGS: 222 17:01:35 -232.387521 11.396880 BFGS: 223 17:01:35 -232.928051 11.044506 BFGS: 224 17:01:35 -233.467887 10.998241 BFGS: 225 17:01:35 -234.010370 10.946019 BFGS: 226 17:01:36 -234.563011 10.887305 BFGS: 227 17:01:36 -235.134044 10.826014 BFGS: 228 17:01:36 -235.733390 10.771883 BFGS: 229 17:01:36 -236.370555 10.707004 BFGS: 230 17:01:36 -237.054267 10.627836 BFGS: 231 17:01:36 -237.786679 11.444545 BFGS: 232 17:01:36 -238.553925 12.475842 BFGS: 233 17:01:36 -239.314151 13.426131 BFGS: 234 17:01:36 -240.069278 14.277972 BFGS: 235 17:01:36 -240.849107 15.031921 BFGS: 236 17:01:36 -241.647393 15.614441 BFGS: 237 17:01:37 -242.535315 16.017901 BFGS: 238 17:01:37 -243.511415 16.280314 BFGS: 239 17:01:37 -244.468204 16.454037 BFGS: 240 17:01:37 -245.418928 16.571191 BFGS: 241 17:01:37 -246.383705 17.810984 BFGS: 242 17:01:37 -247.395786 20.070665 BFGS: 243 17:01:37 -248.493076 22.210190 BFGS: 244 17:01:37 -249.710388 24.180197 BFGS: 245 17:01:37 -250.999976 25.872255 BFGS: 246 17:01:38 -252.302583 27.286986 BFGS: 247 17:01:38 -253.629883 28.444305 BFGS: 248 17:01:38 -254.959019 29.419733 BFGS: 249 17:01:38 -256.276557 30.035347 BFGS: 250 17:01:38 -257.603560 30.674256 BFGS: 251 17:01:38 -258.979979 30.559572 BFGS: 252 17:01:38 -260.369190 31.399289 BFGS: 253 17:01:38 -261.850538 30.240561 BFGS: 254 17:01:38 -263.323905 30.854404 BFGS: 255 17:01:38 -264.896801 30.163095 BFGS: 256 17:01:39 -266.544585 29.648858 BFGS: 257 17:01:39 -268.272958 29.162227 BFGS: 258 17:01:39 -270.136989 27.838214 BFGS: 259 17:01:39 -272.079305 27.272753 BFGS: 260 17:01:39 -274.090021 25.883285 BFGS: 261 17:01:39 -275.977769 24.788253 BFGS: 262 17:01:39 -277.843002 23.425703 BFGS: 263 17:01:39 -279.575132 22.104381 BFGS: 264 17:01:39 -281.248794 20.715990 BFGS: 265 17:01:39 -282.690747 19.461296 BFGS: 266 17:01:39 -283.957922 18.314046 BFGS: 267 17:01:39 -285.102941 17.253895 BFGS: 268 17:01:40 -286.161945 16.259028 BFGS: 269 17:01:40 -287.157798 15.315528 BFGS: 270 17:01:40 -288.103034 14.413991 BFGS: 271 17:01:40 -289.004217 13.550825 BFGS: 272 17:01:40 -289.860537 12.722406 BFGS: 273 17:01:40 -290.672301 11.926742 BFGS: 274 17:01:40 -291.441209 11.161727 BFGS: 275 17:01:40 -292.171187 10.428245 BFGS: 276 17:01:40 -292.865381 9.731005 BFGS: 277 17:01:40 -293.528216 9.207488 BFGS: 278 17:01:40 -294.162589 8.745606 BFGS: 279 17:01:40 -294.770378 8.320474 BFGS: 280 17:01:40 -295.353606 7.933832 BFGS: 281 17:01:41 -295.913448 7.581670 BFGS: 282 17:01:41 -296.452574 7.258641 BFGS: 283 17:01:41 -296.971962 6.963230 BFGS: 284 17:01:41 -297.473215 6.691835 BFGS: 285 17:01:41 -297.957047 6.443412 BFGS: 286 17:01:41 -298.424474 6.217003 BFGS: 287 17:01:41 -298.875268 6.010382 BFGS: 288 17:01:41 -299.310810 5.825979 BFGS: 289 17:01:41 -299.732267 5.662507 BFGS: 290 17:01:41 -300.140877 5.566399 BFGS: 291 17:01:41 -300.537814 5.582661 BFGS: 292 17:01:41 -300.924049 5.599839 BFGS: 293 17:01:41 -301.301646 5.616440 BFGS: 294 17:01:41 -301.671571 5.631960 BFGS: 295 17:01:41 -302.033186 5.643836 BFGS: 296 17:01:41 -302.388256 5.650426 BFGS: 297 17:01:42 -302.736701 5.649828 BFGS: 298 17:01:42 -303.078161 5.640577 BFGS: 299 17:01:42 -303.412345 5.621163 BFGS: 300 17:01:42 -303.737904 5.590961 BFGS: 301 17:01:42 -304.054408 5.546769 BFGS: 302 17:01:42 -304.360560 5.487761 BFGS: 303 17:01:42 -304.657308 5.412984 BFGS: 304 17:01:42 -304.945545 5.321422 BFGS: 305 17:01:42 -305.226813 5.214772 BFGS: 306 17:01:42 -305.501385 5.089877 BFGS: 307 17:01:43 -305.772748 5.031140 BFGS: 308 17:01:43 -306.041681 5.090964 BFGS: 309 17:01:43 -306.311705 5.129323 BFGS: 310 17:01:43 -306.584432 5.146124 BFGS: 311 17:01:43 -306.863065 5.142270 BFGS: 312 17:01:43 -307.149542 5.120976 BFGS: 313 17:01:43 -307.444300 5.086628 BFGS: 314 17:01:43 -307.746326 5.042445 BFGS: 315 17:01:43 -308.055595 4.988326 BFGS: 316 17:01:43 -308.368104 5.154023 BFGS: 317 17:01:43 -308.673892 5.615780 BFGS: 318 17:01:43 -308.972527 5.917074 BFGS: 319 17:01:43 -309.265209 5.998899 BFGS: 320 17:01:44 -309.555283 5.782911 BFGS: 321 17:01:44 -309.855580 5.156169 BFGS: 322 17:01:44 -310.206044 5.087946 BFGS: 323 17:01:44 -310.724443 5.682593 BFGS: 324 17:01:44 -311.177023 5.687441 BFGS: 325 17:01:44 -311.583309 4.962010 BFGS: 326 17:01:44 -311.933301 4.530969 BFGS: 327 17:01:44 -312.231032 5.044190 BFGS: 328 17:01:44 -312.456899 5.418168 BFGS: 329 17:01:44 -312.732548 5.466047 BFGS: 330 17:01:44 -313.207432 5.118622 BFGS: 331 17:01:44 -313.577281 4.500124 BFGS: 332 17:01:44 -313.835119 3.715498 BFGS: 333 17:01:44 -313.961878 3.133575 BFGS: 334 17:01:44 -314.040945 2.981395 BFGS: 335 17:01:44 -314.112014 3.205128 BFGS: 336 17:01:44 -314.167343 3.214382 BFGS: 337 17:01:45 -314.216754 3.082664 BFGS: 338 17:01:45 -314.255471 2.917599 BFGS: 339 17:01:45 -314.287226 2.785874 BFGS: 340 17:01:45 -314.315778 2.695756 BFGS: 341 17:01:45 -314.355593 2.621232 BFGS: 342 17:01:45 -314.416423 2.621091 BFGS: 343 17:01:45 -314.488849 2.970982 BFGS: 344 17:01:45 -314.560810 3.196485 BFGS: 345 17:01:46 -314.636915 3.274628 BFGS: 346 17:01:46 -314.727310 3.153968 BFGS: 347 17:01:46 -314.832459 2.888496 BFGS: 348 17:01:46 -314.985348 3.012382 BFGS: 349 17:01:46 -315.180407 3.260741 BFGS: 350 17:01:46 -315.370505 3.136951 BFGS: 351 17:01:46 -315.553743 2.724473 BFGS: 352 17:01:46 -315.728008 2.183007 BFGS: 353 17:01:46 -315.867390 1.943587 BFGS: 354 17:01:46 -315.999435 2.305676 BFGS: 355 17:01:46 -316.068936 2.371930 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1667 17:04:52 -686.429000 1.760896 BFGS: 1668 17:04:52 -686.472453 1.198603 BFGS: 1669 17:04:52 -686.482507 0.650056 BFGS: 1670 17:04:53 -686.483700 0.480659 BFGS: 1671 17:04:53 -686.484317 0.458711 BFGS: 1672 17:04:53 -686.484377 0.452407 BFGS: 1673 17:04:53 -686.484410 0.449525 BFGS: 1674 17:04:53 -686.484423 0.450511 BFGS: 1675 17:04:53 -686.484433 0.454220 BFGS: 1676 17:04:53 -686.484436 0.455918 BFGS: 1677 17:04:54 -686.484450 0.463711 BFGS: 1678 17:04:54 -686.484472 0.471043 BFGS: 1679 17:04:54 -686.484533 0.483685 BFGS: 1680 17:04:54 -686.484676 0.500270 BFGS: 1681 17:04:54 -686.485043 0.523606 BFGS: 1682 17:04:54 -686.485917 0.556856 BFGS: 1683 17:04:55 -686.488347 0.602795 BFGS: 1684 17:04:55 -686.494540 0.802867 BFGS: 1685 17:04:55 -686.505035 1.073510 BFGS: 1686 17:04:55 -686.517183 1.293146 BFGS: 1687 17:04:55 -686.530834 1.483581 BFGS: 1688 17:04:55 -686.554219 1.657909 BFGS: 1689 17:04:55 -686.589056 1.808980 BFGS: 1690 17:04:56 -686.645487 1.934167 BFGS: 1691 17:04:56 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4.090481 BFGS: 1716 17:04:58 -689.508323 4.109363 BFGS: 1717 17:04:58 -689.555541 4.122872 BFGS: 1718 17:04:58 -689.601655 4.133585 BFGS: 1719 17:04:58 -689.646938 4.141579 BFGS: 1720 17:04:58 -689.691558 4.147369 BFGS: 1721 17:04:59 -689.732323 4.168110 BFGS: 1722 17:04:59 -689.775336 4.171926 BFGS: 1723 17:04:59 -689.818594 4.172506 BFGS: 1724 17:04:59 -689.861838 4.170420 BFGS: 1725 17:04:59 -689.905020 4.166395 BFGS: 1726 17:04:59 -689.948136 4.161056 BFGS: 1727 17:04:59 -689.991309 4.154365 BFGS: 1728 17:05:00 -690.034633 4.145441 BFGS: 1729 17:05:00 -690.078192 4.133827 BFGS: 1730 17:05:00 -690.122039 4.118986 BFGS: 1731 17:05:00 -690.166179 4.100627 BFGS: 1732 17:05:00 -690.210712 4.076946 BFGS: 1733 17:05:00 -690.255566 4.048445 BFGS: 1734 17:05:00 -690.300821 4.013875 BFGS: 1735 17:05:00 -690.346417 3.972541 BFGS: 1736 17:05:00 -690.392462 3.922280 BFGS: 1737 17:05:00 -690.438840 3.861940 BFGS: 1738 17:05:01 -690.485523 3.789812 BFGS: 1739 17:05:01 -690.532503 3.703663 BFGS: 1740 17:05:01 -690.579308 3.603738 BFGS: 1741 17:05:01 -690.626431 3.481881 BFGS: 1742 17:05:01 -690.673503 3.336464 BFGS: 1743 17:05:01 -690.720277 3.162950 BFGS: 1744 17:05:01 -690.766444 2.955956 BFGS: 1745 17:05:01 -690.811628 2.711457 BFGS: 1746 17:05:01 -690.855256 2.416430 BFGS: 1747 17:05:01 -690.896566 2.064584 BFGS: 1748 17:05:01 -690.934900 1.906266 BFGS: 1749 17:05:01 -690.969376 1.833611 BFGS: 1750 17:05:02 -690.997541 1.728253 BFGS: 1751 17:05:02 -691.015622 1.568266 BFGS: 1752 17:05:02 -691.023978 1.514697 BFGS: 1753 17:05:02 -691.043399 1.515341 BFGS: 1754 17:05:02 -691.058824 1.450934 BFGS: 1755 17:05:02 -691.072209 1.340902 BFGS: 1756 17:05:02 -691.084427 1.193824 BFGS: 1757 17:05:02 -691.095914 1.009845 BFGS: 1758 17:05:02 -691.106909 0.885585 BFGS: 1759 17:05:02 -691.117615 0.691373 BFGS: 1760 17:05:02 -691.123715 0.528848 BFGS: 1761 17:05:02 -691.128538 0.271594 BFGS: 1762 17:05:02 -691.131289 0.206594 BFGS: 1763 17:05:02 -691.132679 0.162136 BFGS: 1764 17:05:03 -691.132945 0.086130 BFGS: 1765 17:05:03 -691.133016 0.031184 BFGS: 1766 17:05:03 -691.133031 0.008768 BFGS: 1767 17:05:03 -691.133032 0.001732 BFGS: 1768 17:05:03 -691.133032 0.000637 BFGS: 1769 17:05:03 -691.133032 0.000248 BFGS: 1770 17:05:03 -691.133032 0.000087 BFGS: 1771 17:05:03 -691.133032 0.000026 BFGS: 1772 17:05:03 -691.133032 0.000010 BFGS: 1773 17:05:04 -691.133032 0.000004 BFGS: 1774 17:05:04 -691.133032 0.000001 BFGS: 1775 17:05:04 -691.133032 0.000000 BFGS: 1776 17:05:04 -691.133032 0.000000 BFGS: 1777 17:05:04 -691.133032 0.000000 BFGS: 1778 17:05:04 -691.133032 0.000000 BFGS: 1779 17:05:04 -691.133032 0.000000 BFGS: 1780 17:05:05 -691.133032 0.000000 Minimization converged after 1780 steps. Maximum force component: 4.672578703921207e-09 eV/Angstrom Maximum stress component: 2.2442957515844263e-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 9.37303425e-01] [3.33333330e-01 6.66666670e-01 1.30876858e-01] [3.33333330e-01 6.66666670e-01 2.34845482e-01] [3.33333330e-01 6.66666670e-01 8.64374181e-01] [3.33333330e-01 6.66666670e-01 3.26148684e-01] [3.33333330e-01 6.66666670e-01 7.29368734e-01] [3.33333330e-01 6.66666670e-01 6.56256114e-01] [3.33333330e-01 6.66666670e-01 5.00559025e-01] [3.33333330e-01 6.66666670e-01 5.52291882e-01] [9.99999997e-01 3.33333342e-09 5.15931805e-01] [9.99999997e-01 3.33333342e-09 6.92809365e-01] [9.99999997e-01 3.33333342e-09 1.15396605e-01] [9.99999997e-01 3.33333342e-09 7.96966141e-01] [9.99999997e-01 3.33333342e-09 3.78024950e-01] [9.99999997e-01 3.33333342e-09 6.19881334e-01] [9.99999997e-01 3.33333342e-09 9.00748972e-01] [9.99999997e-01 3.33333342e-09 2.71226638e-01] [9.99999997e-01 3.33333342e-09 2.19366187e-01] [6.66666663e-01 3.33333337e-01 7.81480812e-01] [6.66666663e-01 3.33333337e-01 9.73922607e-01] [6.66666663e-01 3.33333337e-01 1.67256277e-01] [6.66666663e-01 3.33333337e-01 3.41641526e-01] [6.66666663e-01 3.33333337e-01 4.30341651e-01] [6.66666663e-01 3.33333337e-01 4.85180404e-01] [6.66666663e-01 3.33333337e-01 6.04402069e-01] [6.66666663e-01 3.33333337e-01 8.48894956e-01] [3.33333330e-01 6.66666670e-01 2.02365738e-01] [3.33333330e-01 6.66666670e-01 3.06509948e-01] [3.33333330e-01 6.66666670e-01 9.83483204e-02] [3.33333330e-01 6.66666670e-01 4.68185019e-01] [3.33333330e-01 6.66666670e-01 9.17756173e-01] [3.33333330e-01 6.66666670e-01 5.32778063e-01] [3.33333330e-01 6.66666670e-01 6.36745829e-01] [3.33333330e-01 6.66666670e-01 7.09816930e-01] [3.33333330e-01 6.66666670e-01 8.31896302e-01] [9.99999997e-01 3.33333342e-09 7.64479822e-01] [9.99999997e-01 3.33333342e-09 8.81238671e-01] [9.99999997e-01 3.33333342e-09 3.58508513e-01] [9.99999997e-01 3.33333342e-09 4.13194367e-01] [9.99999997e-01 3.33333342e-09 5.87401586e-01] [9.99999997e-01 3.33333342e-09 6.73262971e-01] [9.99999997e-01 3.33333342e-09 1.84388814e-01] [9.99999997e-01 3.33333342e-09 7.98517553e-02] [9.99999997e-01 3.33333342e-09 2.51709809e-01] [6.66666663e-01 3.33333337e-01 5.69424557e-01] [6.66666663e-01 3.33333337e-01 4.50076474e-01] [6.66666663e-01 3.33333337e-01 9.54325386e-01] [6.66666663e-01 3.33333337e-01 7.46502619e-01] [6.66666663e-01 3.33333337e-01 3.95161550e-01] [6.66666663e-01 3.33333337e-01 8.13965166e-01] [6.66666663e-01 3.33333337e-01 1.47740955e-01] [6.66666663e-01 3.33333337e-01 2.88376259e-01]] cellpar = Cell([[2.097735657157801, 5.088373731411221e-17, -5.066009303461321e-15], [-1.0488678285789006, 1.816692369523059, -9.524086338623532e-15], [-8.656402936063434e-14, 9.493905177577358e-16, 108.09773360547435]]) forces = [[ 1.12828506e-24 -1.23744602e-26 -1.40895772e-09] [ 1.42192752e-24 -1.55949823e-26 -1.77564681e-09] [-6.99823208e-25 7.67530720e-27 8.73911523e-10] [-9.05324919e-25 9.92914609e-27 1.13053393e-09] [ 2.40412348e-24 -2.63672111e-26 -3.00217425e-09] [ 1.23063414e-24 -1.34969732e-26 -1.53676720e-09] [-6.18618970e-27 6.78530514e-29 7.72575767e-12] [ 2.33003358e-24 -2.55848166e-26 -2.90960963e-09] [-2.45632131e-24 2.69396906e-26 3.06735683e-09] [ 2.20323571e-25 -2.41639756e-27 -2.75131355e-10] [ 7.50527635e-25 -8.23140772e-27 -9.37229204e-10] [ 5.13810788e-25 -5.63521700e-27 -6.41626575e-10] [ 3.47803986e-25 -3.81463511e-27 -4.34334873e-10] [ 1.64688905e-24 -1.80660199e-26 -2.05656435e-09] [-3.04500120e-24 3.33658480e-26 3.80252106e-09] [-3.74177355e-24 4.10378809e-26 4.67257870e-09] [ 1.60037204e-24 -1.75520595e-26 -1.99847989e-09] [ 1.06554636e-24 -1.16863738e-26 -1.33061211e-09] [ 4.35063420e-25 -4.80183846e-27 -5.43256915e-10] [ 3.68018158e-25 -4.03623713e-27 -4.59566509e-10] [ 5.25755146e-25 -5.76621668e-27 -6.56542217e-10] [-3.19706708e-24 3.50638157e-26 3.99237083e-09] [ 3.16894472e-25 -3.47553839e-27 -3.95725274e-10] [-5.59505125e-25 6.16660378e-27 6.98649280e-10] [ 1.38720251e-24 -1.52141360e-26 -1.73228359e-09] [ 2.00626677e-24 -2.20112663e-26 -2.50533551e-09] [ 1.42290800e-24 -1.56057357e-26 -1.77687119e-09] [ 2.57422984e-25 -2.82328516e-27 -3.21459633e-10] [-8.58161009e-25 9.41187617e-27 1.07163750e-09] [-8.11865830e-25 8.90413404e-27 1.01382591e-09] [ 1.20486804e-25 -1.32143836e-27 -1.50459152e-10] [ 2.17960568e-24 -2.39048133e-26 -2.72180530e-09] [-1.69705543e-24 1.86124462e-26 2.11921565e-09] [-2.74901828e-24 3.01498430e-26 3.43286523e-09] [ 6.12231526e-25 -6.71464590e-27 -7.64530497e-10] [-6.15383938e-26 6.74921997e-28 7.68467105e-11] [ 7.05479483e-25 -7.73734236e-27 -8.80974854e-10] [ 1.47500424e-24 -1.61771009e-26 -1.84192692e-09] [ 1.76626885e-24 -1.93753232e-26 -2.20564181e-09] [ 3.44064573e-24 -3.77352632e-26 -4.29654220e-09] [ 1.91900979e-24 -2.10505026e-26 -2.39637796e-09] [-6.56784207e-25 7.20327719e-27 8.20166121e-10] [-6.38381997e-25 7.00145106e-27 7.97186171e-10] [-1.21458621e-24 1.33209676e-26 1.51672718e-09] [-1.63552583e-24 1.79376205e-26 2.04237992e-09] [-2.15867994e-24 2.36753104e-26 2.69567407e-09] [-4.38254509e-25 4.80655393e-27 5.47274884e-10] [-8.53338053e-25 9.35898043e-27 1.06561479e-09] [-2.31110886e-24 2.53470737e-26 2.88602127e-09] [ 4.69847443e-25 -5.15304926e-27 -5.86726890e-10] [-1.64133844e-24 1.80013734e-26 2.04963882e-09] [-1.73165647e-24 1.89900463e-26 2.16242682e-09]] stress = [-2.24429575e-11 -2.24429575e-11 -7.72223527e-12 -5.34346882e-26 -3.24980155e-26 -9.48723348e-27] energy per atom = -13.291019854023622 =============================================== 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