element(s): ['C', 'Si'] AFLOW prototype label: AB_hP42_156_7a7b7c_7a7b7c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0948', '17.16993', '0.035795695', '0.75001146', '0.17865604', '0.89293731', '0.32151123', '0.60722224', '0.46436731', '0', '0.71427542', '0.57142009', '0.85713501', '0.14284678', '0.42856204', '0.28570317', '0.7023923', '0.94047795', '0.84518945', '0.51190629', '0.41662026', '0.22619687', '0.13090658', '0.66665864', '0.80948712', '0.476198', '0.095200242', '0.9047721', '0.19048242', '0.38091508', '0.083336502', '0.98804706', '0.79762317', '0.6547704', '0.55947403', '0.36905128', '0.27376468', '0.33333903', '0.2380573', '0.047625475', '0.52377299', '0.61905942', '0.76189207', '0.95234763'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.0357957 ] [0. 0. 0.75001146] [0. 0. 0.17865604] [0. 0. 0.89293731] [0. 0. 0.32151123] [0. 0. 0.60722224] [0. 0. 0.46436731] [0.33333333 0.66666667 0.7023923 ] [0.33333333 0.66666667 0.94047795] [0.33333333 0.66666667 0.84518945] [0.33333333 0.66666667 0.51190629] [0.33333333 0.66666667 0.41662026] [0.33333333 0.66666667 0.22619687] [0.33333333 0.66666667 0.13090658] [0.66666667 0.33333333 0.0833365 ] [0.66666667 0.33333333 0.98804706] [0.66666667 0.33333333 0.79762317] [0.66666667 0.33333333 0.6547704 ] [0.66666667 0.33333333 0.55947403] [0.66666667 0.33333333 0.36905128] [0.66666667 0.33333333 0.27376468] [0. 0. 0. ] [0. 0. 0.71427542] [0. 0. 0.57142009] [0. 0. 0.85713501] [0. 0. 0.14284678] [0. 0. 0.42856204] [0. 0. 0.28570317] [0.33333333 0.66666667 0.66665864] [0.33333333 0.66666667 0.80948712] [0.33333333 0.66666667 0.476198 ] [0.33333333 0.66666667 0.09520024] [0.33333333 0.66666667 0.9047721 ] [0.33333333 0.66666667 0.19048242] [0.33333333 0.66666667 0.38091508] [0.66666667 0.33333333 0.33333903] [0.66666667 0.33333333 0.2380573 ] [0.66666667 0.33333333 0.04762548] [0.66666667 0.33333333 0.52377299] [0.66666667 0.33333333 0.61905942] [0.66666667 0.33333333 0.76189207] [0.66666667 0.33333333 0.95234763]] spacegroup = 156 cell = [[3.0948, 0, 0], [-1.5474, 2.6801754196321, 0], [0, 0, 53.1375]] ========================================= Step Time Energy fmax BFGS: 0 11:53:35 -565.600778 12.088598 BFGS: 1 11:53:35 -567.349758 11.859188 BFGS: 2 11:53:35 -569.097907 11.779421 BFGS: 3 11:53:35 -570.812980 11.615753 BFGS: 4 11:53:35 -572.515189 11.498267 BFGS: 5 11:53:35 -574.187806 11.332781 BFGS: 6 11:53:36 -575.844491 11.201321 BFGS: 7 11:53:36 -577.471653 11.029467 BFGS: 8 11:53:36 -579.080496 10.899431 BFGS: 9 11:53:36 -580.656155 10.734994 BFGS: 10 11:53:36 -582.207713 10.569129 BFGS: 11 11:53:36 -583.731785 10.391750 BFGS: 12 11:53:36 -585.228273 10.206815 BFGS: 13 11:53:36 -586.698251 10.025706 BFGS: 14 11:53:36 -588.136973 9.825770 BFGS: 15 11:53:36 -589.546882 9.631371 BFGS: 16 11:53:36 -590.925282 9.425417 BFGS: 17 11:53:36 -592.271936 9.209277 BFGS: 18 11:53:36 -593.586994 8.998520 BFGS: 19 11:53:36 -594.866508 8.767743 BFGS: 20 11:53:36 -596.111915 8.538332 BFGS: 21 11:53:36 -597.322976 8.308168 BFGS: 22 11:53:36 -598.495549 8.051885 BFGS: 23 11:53:37 -599.631919 7.810922 BFGS: 24 11:53:37 -600.729274 7.552112 BFGS: 25 11:53:37 -601.786232 7.279500 BFGS: 26 11:53:37 -602.803237 7.012234 BFGS: 27 11:53:37 -603.779767 6.743941 BFGS: 28 11:53:37 -604.710430 6.430475 BFGS: 29 11:53:37 -605.599915 6.167794 BFGS: 30 11:53:37 -606.448996 5.896219 BFGS: 31 11:53:37 -607.257836 5.569964 BFGS: 32 11:53:37 -608.020503 5.277758 BFGS: 33 11:53:37 -608.735672 4.963005 BFGS: 34 11:53:37 -609.398654 4.577741 BFGS: 35 11:53:38 -610.015078 4.287290 BFGS: 36 11:53:38 -610.578608 3.949989 BFGS: 37 11:53:38 -611.088227 3.537250 BFGS: 38 11:53:38 -611.548297 3.216733 BFGS: 39 11:53:38 -611.949441 2.875652 BFGS: 40 11:53:38 -612.302655 2.446996 BFGS: 41 11:53:38 -612.594830 2.073800 BFGS: 42 11:53:38 -612.825317 1.717489 BFGS: 43 11:53:38 -613.012409 1.310877 BFGS: 44 11:53:39 -613.131495 0.868323 BFGS: 45 11:53:39 -613.190418 1.238121 BFGS: 46 11:53:39 -613.206036 1.096333 BFGS: 47 11:53:39 -613.195010 1.800508 BFGS: 48 11:53:39 -613.214330 0.903535 BFGS: 49 11:53:39 -613.212814 0.909524 BFGS: 50 11:53:39 -613.213841 1.121523 BFGS: 51 11:53:39 -613.215344 0.971558 BFGS: 52 11:53:39 -613.224572 0.736411 BFGS: 53 11:53:39 -613.214466 1.133867 BFGS: 54 11:53:39 -613.228849 0.456439 BFGS: 55 11:53:39 -613.229229 0.758571 BFGS: 56 11:53:39 -613.234211 0.394951 BFGS: 57 11:53:39 -613.234909 1.122329 BFGS: 58 11:53:39 -613.255765 0.794553 BFGS: 59 11:53:40 -613.288826 0.652917 BFGS: 60 11:53:40 -613.322423 0.940296 BFGS: 61 11:53:40 -613.311112 2.727987 BFGS: 62 11:53:40 -613.397612 1.904975 BFGS: 63 11:53:40 -613.476641 1.714668 BFGS: 64 11:53:40 -613.554950 1.815054 BFGS: 65 11:53:40 -613.635318 1.916077 BFGS: 66 11:53:40 -613.718220 1.975981 BFGS: 67 11:53:40 -613.804840 2.002955 BFGS: 68 11:53:40 -613.908684 2.062154 BFGS: 69 11:53:40 -614.020411 1.938864 BFGS: 70 11:53:40 -614.139594 2.241242 BFGS: 71 11:53:40 -614.260110 2.462667 BFGS: 72 11:53:40 -614.394318 2.499223 BFGS: 73 11:53:40 -614.539937 2.409377 BFGS: 74 11:53:40 -614.693707 2.346968 BFGS: 75 11:53:40 -614.846385 2.401190 BFGS: 76 11:53:40 -615.008920 2.518751 BFGS: 77 11:53:41 -615.189014 2.629590 BFGS: 78 11:53:41 -615.374404 2.739211 BFGS: 79 11:53:41 -615.567419 2.850662 BFGS: 80 11:53:41 -615.767567 2.963021 BFGS: 81 11:53:41 -615.975095 3.078764 BFGS: 82 11:53:41 -616.190041 3.204405 BFGS: 83 11:53:41 -616.411889 3.323274 BFGS: 84 11:53:41 -616.641856 3.439089 BFGS: 85 11:53:41 -616.879899 3.557314 BFGS: 86 11:53:41 -617.125695 3.677242 BFGS: 87 11:53:41 -617.379314 3.802741 BFGS: 88 11:53:41 -617.640388 3.925608 BFGS: 89 11:53:41 -617.909704 4.049546 BFGS: 90 11:53:41 -618.187560 4.175066 BFGS: 91 11:53:41 -618.481121 4.316667 BFGS: 92 11:53:41 -618.775351 4.442743 BFGS: 93 11:53:41 -619.078870 4.573996 BFGS: 94 11:53:41 -619.390603 4.706093 BFGS: 95 11:53:41 -619.711042 4.848542 BFGS: 96 11:53:41 -620.040143 4.995495 BFGS: 97 11:53:42 -620.378272 5.131885 BFGS: 98 11:53:42 -620.727183 5.277252 BFGS: 99 11:53:42 -621.084891 5.419860 BFGS: 100 11:53:42 -621.452806 5.565873 BFGS: 101 11:53:42 -621.830599 5.714626 BFGS: 102 11:53:42 -622.218683 5.866163 BFGS: 103 11:53:42 -622.617531 6.019964 BFGS: 104 11:53:42 -623.029388 6.180415 BFGS: 105 11:53:42 -623.451952 6.342371 BFGS: 106 11:53:42 -623.888045 6.510633 BFGS: 107 11:53:42 -624.336904 6.682955 BFGS: 108 11:53:42 -624.800073 6.860611 BFGS: 109 11:53:42 -625.279248 7.044888 BFGS: 110 11:53:42 -625.776480 7.241168 BFGS: 111 11:53:42 -626.293822 7.442569 BFGS: 112 11:53:42 -626.834826 7.658348 BFGS: 113 11:53:42 -627.403694 7.883744 BFGS: 114 11:53:42 -628.005722 8.122343 BFGS: 115 11:53:42 -628.650070 8.385268 BFGS: 116 11:53:43 -629.349631 8.668403 BFGS: 117 11:53:43 -630.123110 8.986244 BFGS: 118 11:53:43 -631.004107 9.346471 BFGS: 119 11:53:43 -632.032124 9.755301 BFGS: 120 11:53:43 -633.253994 10.221164 BFGS: 121 11:53:43 -634.707889 10.742589 BFGS: 122 11:53:43 -636.433473 11.294368 BFGS: 123 11:53:43 -638.480569 11.853098 BFGS: 124 11:53:43 -640.899894 12.406099 BFGS: 125 11:53:43 -643.483385 12.899309 BFGS: 126 11:53:43 -645.733737 13.369628 BFGS: 127 11:53:43 -648.247699 13.749299 BFGS: 128 11:53:43 -650.324704 14.031303 BFGS: 129 11:53:43 -652.158322 14.259796 BFGS: 130 11:53:43 -653.856386 14.458142 BFGS: 131 11:53:43 -655.464451 14.622450 BFGS: 132 11:53:43 -657.013039 14.765072 BFGS: 133 11:53:43 -658.515615 14.880652 BFGS: 134 11:53:43 -659.976417 14.982645 BFGS: 135 11:53:44 -661.393040 15.060813 BFGS: 136 11:53:44 -662.763744 15.129597 BFGS: 137 11:53:44 -664.085821 16.237611 BFGS: 138 11:53:44 -665.366339 18.058467 BFGS: 139 11:53:44 -666.615085 19.774226 BFGS: 140 11:53:44 -667.839282 21.426198 BFGS: 141 11:53:44 -669.046659 23.022955 BFGS: 142 11:53:44 -670.238672 24.586558 BFGS: 143 11:53:44 -671.417488 26.101385 BFGS: 144 11:53:44 -672.582349 27.586705 BFGS: 145 11:53:44 -673.735771 29.026118 BFGS: 146 11:53:44 -674.876937 30.427962 BFGS: 147 11:53:44 -676.009014 31.793496 BFGS: 148 11:53:44 -677.131799 33.114555 BFGS: 149 11:53:44 -678.246393 34.402144 BFGS: 150 11:53:44 -679.352076 35.633580 BFGS: 151 11:53:44 -680.449328 36.834048 BFGS: 152 11:53:44 -681.538814 37.963793 BFGS: 153 11:53:44 -682.618993 39.075437 BFGS: 154 11:53:45 -683.692136 40.095527 BFGS: 155 11:53:45 -684.756996 41.085761 BFGS: 156 11:53:45 -685.810724 42.017729 BFGS: 157 11:53:45 -686.853270 42.919313 BFGS: 158 11:53:45 -687.884713 43.726424 BFGS: 159 11:53:45 -688.901933 44.558230 BFGS: 160 11:53:45 -689.908024 45.208717 BFGS: 161 11:53:45 -690.895728 46.004348 BFGS: 162 11:53:45 -691.874132 46.483030 BFGS: 163 11:53:45 -692.831027 47.228130 BFGS: 164 11:53:45 -693.779875 47.619735 BFGS: 165 11:53:45 -694.711522 48.206675 BFGS: 166 11:53:45 -695.633885 48.611822 BFGS: 167 11:53:45 -696.547259 49.063410 BFGS: 168 11:53:45 -697.454296 49.455580 BFGS: 169 11:53:45 -698.356888 49.850717 BFGS: 170 11:53:45 -699.256409 50.238143 BFGS: 171 11:53:45 -700.152601 50.604222 BFGS: 172 11:53:45 -701.043641 50.973559 BFGS: 173 11:53:46 -701.929696 51.322399 BFGS: 174 11:53:46 -702.810832 51.654940 BFGS: 175 11:53:46 -703.683804 51.992910 BFGS: 176 11:53:46 -704.549054 52.300486 BFGS: 177 11:53:46 -705.404695 52.616592 BFGS: 178 11:53:46 -706.251584 52.892229 BFGS: 179 11:53:46 -707.089016 53.163589 BFGS: 180 11:53:46 -707.918821 53.415810 BFGS: 181 11:53:46 -708.741586 53.647376 BFGS: 182 11:53:46 -709.559715 53.865728 BFGS: 183 11:53:46 -710.375772 54.078695 BFGS: 184 11:53:46 -711.191884 54.293524 BFGS: 185 11:53:46 -712.009105 54.504675 BFGS: 186 11:53:46 -712.826170 54.711384 BFGS: 187 11:53:46 -713.642906 54.920880 BFGS: 188 11:53:46 -714.459407 55.129143 BFGS: 189 11:53:47 -715.275659 55.341008 BFGS: 190 11:53:47 -716.091219 55.564393 BFGS: 191 11:53:47 -716.906600 55.779478 BFGS: 192 11:53:47 -717.721023 56.013753 BFGS: 193 11:53:47 -718.535327 56.247261 BFGS: 194 11:53:47 -719.349366 56.474575 BFGS: 195 11:53:47 -720.164287 56.725860 BFGS: 196 11:53:47 -720.979227 56.949421 BFGS: 197 11:53:47 -721.793105 57.203196 BFGS: 198 11:53:47 -722.607225 57.425988 BFGS: 199 11:53:47 -723.420263 57.678350 BFGS: 200 11:53:47 -724.233043 57.904982 BFGS: 201 11:53:48 -725.044674 58.153236 BFGS: 202 11:53:48 -725.855960 58.387243 BFGS: 203 11:53:48 -726.665705 58.632962 BFGS: 204 11:53:48 -727.474719 58.859380 BFGS: 205 11:53:48 -728.282647 59.099624 BFGS: 206 11:53:48 -729.090995 59.305104 BFGS: 207 11:53:48 -729.878228 59.856089 BFGS: 208 11:53:48 -730.659201 60.696344 BFGS: 209 11:53:48 -731.446491 60.736293 BFGS: 210 11:53:49 -732.284548 60.877328 BFGS: 211 11:53:49 -733.125990 61.063387 BFGS: 212 11:53:49 -733.979706 61.159524 BFGS: 213 11:53:49 -734.843847 61.428784 BFGS: 214 11:53:49 -735.720047 61.609453 BFGS: 215 11:53:50 -736.601364 61.932836 BFGS: 216 11:53:50 -737.488796 62.157102 BFGS: 217 11:53:50 -738.378480 62.482396 BFGS: 218 11:53:50 -739.272194 62.706132 BFGS: 219 11:53:50 -740.168020 63.011633 BFGS: 220 11:53:50 -741.067021 63.230554 BFGS: 221 11:53:50 -741.969813 63.516330 BFGS: 222 11:53:50 -742.877880 63.709110 BFGS: 223 11:53:50 -743.790712 63.965157 BFGS: 224 11:53:50 -744.710669 64.155842 BFGS: 225 11:53:50 -745.637858 64.399175 BFGS: 226 11:53:50 -746.574137 64.588605 BFGS: 227 11:53:50 -747.517892 64.792133 BFGS: 228 11:53:51 -748.472630 64.967979 BFGS: 229 11:53:51 -749.438399 65.113556 BFGS: 230 11:53:51 -750.411418 65.295377 BFGS: 231 11:53:51 -751.392462 65.443832 BFGS: 232 11:53:51 -752.385442 65.584157 BFGS: 233 11:53:51 -753.392159 65.719524 BFGS: 234 11:53:51 -754.407972 65.853087 BFGS: 235 11:53:51 -755.432479 65.970629 BFGS: 236 11:53:51 -756.456343 66.129174 BFGS: 237 11:53:51 -757.479023 66.253195 BFGS: 238 11:53:51 -758.503175 66.397946 BFGS: 239 11:53:51 -759.525094 66.529697 BFGS: 240 11:53:51 -760.544339 66.701337 BFGS: 241 11:53:51 -761.563004 66.825162 BFGS: 242 11:53:51 -762.567921 67.042217 BFGS: 243 11:53:51 -763.564819 67.168833 BFGS: 244 11:53:52 -764.552115 67.402718 BFGS: 245 11:53:52 -765.530525 67.519874 BFGS: 246 11:53:52 -766.498540 67.786273 BFGS: 247 11:53:52 -767.458942 67.887642 BFGS: 248 11:53:52 -768.407856 68.177311 BFGS: 249 11:53:52 -769.349663 68.267776 BFGS: 250 11:53:52 -770.278152 68.552172 BFGS: 251 11:53:52 -771.201107 68.632464 BFGS: 252 11:53:52 -772.112687 68.876018 BFGS: 253 11:53:52 -773.018523 68.969485 BFGS: 254 11:53:52 -773.915297 69.167558 BFGS: 255 11:53:52 -774.806087 69.260447 BFGS: 256 11:53:52 -775.689170 69.410140 BFGS: 257 11:53:52 -776.566081 69.501172 BFGS: 258 11:53:52 -777.435018 69.626514 BFGS: 259 11:53:52 -778.296917 69.690336 BFGS: 260 11:53:52 -779.150365 69.793284 BFGS: 261 11:53:52 -779.998682 69.827331 BFGS: 262 11:53:53 -780.841613 69.929170 BFGS: 263 11:53:53 -781.683382 69.947081 BFGS: 264 11:53:53 -782.523547 70.044848 BFGS: 265 11:53:53 -783.368767 70.069086 BFGS: 266 11:53:53 -784.218991 70.141913 BFGS: 267 11:53:53 -785.077152 70.206343 BFGS: 268 11:53:53 -785.942142 70.294417 BFGS: 269 11:53:53 -786.811602 70.366028 BFGS: 270 11:53:53 -787.682804 70.462125 BFGS: 271 11:53:53 -788.553449 70.565387 BFGS: 272 11:53:53 -789.425176 70.665805 BFGS: 273 11:53:53 -790.296954 70.801937 BFGS: 274 11:53:53 -791.172322 70.916063 BFGS: 275 11:53:53 -792.050307 71.080294 BFGS: 276 11:53:53 -792.930471 71.231404 BFGS: 277 11:53:53 -793.815345 71.408943 BFGS: 278 11:53:53 -794.710229 71.537027 BFGS: 279 11:53:53 -795.614693 71.751858 BFGS: 280 11:53:54 -796.538062 71.862714 BFGS: 281 11:53:54 -797.480077 72.103564 BFGS: 282 11:53:54 -798.449122 72.217865 BFGS: 283 11:53:54 -799.442100 72.893594 BFGS: 284 11:53:54 -800.459043 73.670066 BFGS: 285 11:53:54 -801.499845 74.464194 BFGS: 286 11:53:54 -802.551424 75.236550 BFGS: 287 11:53:54 -803.611767 75.980640 BFGS: 288 11:53:54 -804.670619 76.688214 BFGS: 289 11:53:54 -805.728311 77.345401 BFGS: 290 11:53:54 -806.780048 77.961635 BFGS: 291 11:53:54 -807.838846 78.546019 BFGS: 292 11:53:54 -808.900644 79.119812 BFGS: 293 11:53:54 -809.975575 79.660747 BFGS: 294 11:53:55 -811.069367 80.226442 BFGS: 295 11:53:55 -812.180520 80.749198 BFGS: 296 11:53:55 -813.319635 81.303099 BFGS: 297 11:53:56 -814.479337 81.820925 BFGS: 298 11:53:56 -815.673910 82.356060 BFGS: 299 11:53:56 -816.885029 82.860112 BFGS: 300 11:53:56 -818.125312 83.354342 BFGS: 301 11:53:57 -819.355715 83.784513 BFGS: 302 11:53:57 -820.584823 84.162337 BFGS: 303 11:53:57 -821.779026 84.441558 BFGS: 304 11:53:57 -822.972566 84.673001 BFGS: 305 11:53:58 -824.146343 84.824199 BFGS: 306 11:53:58 -825.360620 84.981043 BFGS: 307 11:53:58 -826.583187 85.066531 BFGS: 308 11:53:58 -827.869634 85.176250 BFGS: 309 11:53:58 -829.186057 85.170698 BFGS: 310 11:53:58 -830.577163 85.186744 BFGS: 311 11:53:59 -832.038124 85.074522 BFGS: 312 11:53:59 -833.577898 84.959420 BFGS: 313 11:53:59 -835.269720 84.682996 BFGS: 314 11:53:59 -837.021589 84.397084 BFGS: 315 11:53:59 -838.866515 83.936375 BFGS: 316 11:53:59 -840.734808 83.426966 BFGS: 317 11:54:00 -842.521591 82.812270 BFGS: 318 11:54:00 -844.337266 82.141802 BFGS: 319 11:54:00 -846.186709 81.325687 BFGS: 320 11:54:00 -848.026025 80.577977 BFGS: 321 11:54:00 -849.986605 79.619727 BFGS: 322 11:54:00 -851.938138 78.739696 BFGS: 323 11:54:00 -853.991772 77.820024 BFGS: 324 11:54:00 -856.117212 76.753668 BFGS: 325 11:54:00 -858.281535 75.865410 BFGS: 326 11:54:01 -860.574873 74.744343 BFGS: 327 11:54:01 -862.904921 73.738620 BFGS: 328 11:54:01 -865.327418 72.596402 BFGS: 329 11:54:01 -867.777212 71.418127 BFGS: 330 11:54:01 -870.192068 70.176355 BFGS: 331 11:54:01 -872.471080 68.807349 BFGS: 332 11:54:01 -874.566100 67.508584 BFGS: 333 11:54:01 -876.549303 66.026787 BFGS: 334 11:54:02 -878.391854 64.722563 BFGS: 335 11:54:02 -880.157689 63.203316 BFGS: 336 11:54:02 -881.820374 61.879994 BFGS: 337 11:54:02 -883.427166 60.330889 BFGS: 338 11:54:02 -884.954091 58.950635 BFGS: 339 11:54:02 -886.435536 57.324675 BFGS: 340 11:54:02 -887.790464 55.880004 BFGS: 341 11:54:02 -888.958666 54.387760 BFGS: 342 11:54:02 -890.002244 53.078519 BFGS: 343 11:54:02 -890.933872 51.763442 BFGS: 344 11:54:02 -891.812657 50.559256 BFGS: 345 11:54:02 -892.620916 49.384144 BFGS: 346 11:54:03 -893.416569 48.633665 BFGS: 347 11:54:03 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1.593916 BFGS: 1004 11:55:00 -1043.832077 1.580318 BFGS: 1005 11:55:00 -1043.845711 1.566727 BFGS: 1006 11:55:00 -1043.859191 1.553207 BFGS: 1007 11:55:00 -1043.872564 1.539711 BFGS: 1008 11:55:00 -1043.885807 1.526264 BFGS: 1009 11:55:00 -1043.898939 1.512847 BFGS: 1010 11:55:01 -1043.911953 1.499468 BFGS: 1011 11:55:01 -1043.924855 1.486123 BFGS: 1012 11:55:01 -1043.937644 1.472814 BFGS: 1013 11:55:01 -1043.950321 1.459538 BFGS: 1014 11:55:01 -1043.962887 1.446298 BFGS: 1015 11:55:01 -1043.975350 1.433093 BFGS: 1016 11:55:01 -1043.987539 1.420888 BFGS: 1017 11:55:01 -1043.999610 1.409070 BFGS: 1018 11:55:01 -1044.011838 1.396157 BFGS: 1019 11:55:02 -1044.023809 1.383323 BFGS: 1020 11:55:02 -1044.035782 1.370294 BFGS: 1021 11:55:02 -1044.047590 1.362923 BFGS: 1022 11:55:02 -1044.059572 1.346682 BFGS: 1023 11:55:02 -1044.071315 1.333097 BFGS: 1024 11:55:02 -1044.082948 1.319716 BFGS: 1025 11:55:02 -1044.094414 1.306619 BFGS: 1026 11:55:02 -1044.105774 1.293637 BFGS: 1027 11:55:02 -1044.117005 1.280766 BFGS: 1028 11:55:03 -1044.128133 1.267964 BFGS: 1029 11:55:03 -1044.139147 1.255234 BFGS: 1030 11:55:03 -1044.150060 1.242562 BFGS: 1031 11:55:03 -1044.160868 1.229948 BFGS: 1032 11:55:03 -1044.171575 1.217390 BFGS: 1033 11:55:03 -1044.182181 1.204887 BFGS: 1034 11:55:03 -1044.192688 1.192439 BFGS: 1035 11:55:03 -1044.203098 1.180048 BFGS: 1036 11:55:03 -1044.213410 1.167713 BFGS: 1037 11:55:04 -1044.223627 1.155436 BFGS: 1038 11:55:04 -1044.233749 1.143218 BFGS: 1039 11:55:04 -1044.243779 1.131060 BFGS: 1040 11:55:04 -1044.253153 1.119425 BFGS: 1041 11:55:04 -1044.262801 1.107804 BFGS: 1042 11:55:04 -1044.272375 1.096205 BFGS: 1043 11:55:04 -1044.281964 1.084513 BFGS: 1044 11:55:04 -1044.291475 1.072844 BFGS: 1045 11:55:04 -1044.300942 1.061176 BFGS: 1046 11:55:05 -1044.310327 1.049558 BFGS: 1047 11:55:05 -1044.319646 1.037982 BFGS: 1048 11:55:05 -1044.328883 1.026473 BFGS: 1049 11:55:05 -1044.338048 1.015028 BFGS: 1050 11:55:05 -1044.347134 1.003660 BFGS: 1051 11:55:05 -1044.356148 0.992367 BFGS: 1052 11:55:05 -1044.365009 0.982385 BFGS: 1053 11:55:05 -1044.373858 0.971013 BFGS: 1054 11:55:05 -1044.382644 0.959911 BFGS: 1055 11:55:06 -1044.391378 0.948928 BFGS: 1056 11:55:06 -1044.400045 0.938060 BFGS: 1057 11:55:06 -1044.408655 0.927293 BFGS: 1058 11:55:06 -1044.417211 0.916634 BFGS: 1059 11:55:06 -1044.426256 0.906607 BFGS: 1060 11:55:06 -1044.434608 0.897625 BFGS: 1061 11:55:06 -1044.442927 0.887774 BFGS: 1062 11:55:06 -1044.451333 0.877855 BFGS: 1063 11:55:06 -1044.459640 0.867990 BFGS: 1064 11:55:07 -1044.467987 0.858172 BFGS: 1065 11:55:07 -1044.476491 0.848282 BFGS: 1066 11:55:07 -1044.485024 0.838583 BFGS: 1067 11:55:07 -1044.493428 0.829098 BFGS: 1068 11:55:07 -1044.501804 0.819808 BFGS: 1069 11:55:07 -1044.510145 0.811378 BFGS: 1070 11:55:07 -1044.518488 0.805367 BFGS: 1071 11:55:07 -1044.526842 0.799633 BFGS: 1072 11:55:07 -1044.535229 0.794189 BFGS: 1073 11:55:08 -1044.543658 0.789006 BFGS: 1074 11:55:08 -1044.554671 0.781739 BFGS: 1075 11:55:08 -1044.578570 0.762756 BFGS: 1076 11:55:08 -1044.680389 0.706071 BFGS: 1077 11:55:08 -1044.816470 1.015125 BFGS: 1078 11:55:08 -1045.015536 1.461652 BFGS: 1079 11:55:08 -1045.323948 2.238652 BFGS: 1080 11:55:09 -1045.701820 3.127219 BFGS: 1081 11:55:09 -1046.230131 4.283634 BFGS: 1082 11:55:09 -1046.874236 5.523127 BFGS: 1083 11:55:09 -1047.689653 6.855705 BFGS: 1084 11:55:09 -1048.648735 8.153372 BFGS: 1085 11:55:09 -1049.753486 9.340824 BFGS: 1086 11:55:09 -1050.973473 10.245562 BFGS: 1087 11:55:09 -1052.279391 10.799653 BFGS: 1088 11:55:10 -1053.661709 10.945500 BFGS: 1089 11:55:10 -1054.709497 10.752543 BFGS: 1090 11:55:10 -1055.574640 10.433156 BFGS: 1091 11:55:10 -1056.321609 10.071558 BFGS: 1092 11:55:10 -1056.985530 9.709155 BFGS: 1093 11:55:10 -1057.584958 9.370344 BFGS: 1094 11:55:10 -1058.114840 9.074183 BFGS: 1095 11:55:11 -1058.592158 8.819595 BFGS: 1096 11:55:11 -1059.032559 8.598216 BFGS: 1097 11:55:11 -1059.445251 8.417821 BFGS: 1098 11:55:11 -1059.837698 8.247962 BFGS: 1099 11:55:11 -1060.213178 8.097969 BFGS: 1100 11:55:11 -1060.574695 7.970030 BFGS: 1101 11:55:12 -1060.924531 7.849560 BFGS: 1102 11:55:12 -1061.264051 7.739548 BFGS: 1103 11:55:12 -1061.594193 7.640222 BFGS: 1104 11:55:12 -1061.916890 7.548744 BFGS: 1105 11:55:12 -1062.231865 7.465110 BFGS: 1106 11:55:12 -1062.540600 7.384544 BFGS: 1107 11:55:12 -1062.842779 7.311279 BFGS: 1108 11:55:12 -1063.139832 7.239996 BFGS: 1109 11:55:12 -1063.431385 7.175060 BFGS: 1110 11:55:13 -1063.718920 7.110001 BFGS: 1111 11:55:13 -1064.001501 7.050639 BFGS: 1112 11:55:13 -1064.280845 6.990882 BFGS: 1113 11:55:13 -1064.555996 6.935872 BFGS: 1114 11:55:13 -1064.828361 6.880434 BFGS: 1115 11:55:13 -1065.097282 6.828898 BFGS: 1116 11:55:13 -1065.363838 6.777472 BFGS: 1117 11:55:14 -1065.627571 6.738047 BFGS: 1118 11:55:14 -1065.889483 6.689548 BFGS: 1119 11:55:14 -1066.148783 6.643242 BFGS: 1120 11:55:14 -1066.406160 6.597541 BFGS: 1121 11:55:14 -1066.661456 6.553804 BFGS: 1122 11:55:14 -1066.914669 6.510162 BFGS: 1123 11:55:15 -1067.166087 6.467837 BFGS: 1124 11:55:15 -1067.415988 6.426004 BFGS: 1125 11:55:15 -1067.664315 6.385172 BFGS: 1126 11:55:15 -1067.911265 6.344776 BFGS: 1127 11:55:15 -1068.156901 6.316966 BFGS: 1128 11:55:15 -1068.401680 6.277569 BFGS: 1129 11:55:15 -1068.645279 6.238573 BFGS: 1130 11:55:16 -1068.887755 6.199522 BFGS: 1131 11:55:16 -1069.129173 6.160587 BFGS: 1132 11:55:16 -1069.369829 6.121905 BFGS: 1133 11:55:16 -1069.609320 6.082770 BFGS: 1134 11:55:16 -1069.847857 6.042678 BFGS: 1135 11:55:16 -1070.085670 6.008706 BFGS: 1136 11:55:16 -1070.322567 5.966943 BFGS: 1137 11:55:16 -1070.558707 5.923368 BFGS: 1138 11:55:16 -1070.793771 5.878044 BFGS: 1139 11:55:16 -1071.028017 5.829928 BFGS: 1140 11:55:16 -1071.261256 5.779316 BFGS: 1141 11:55:16 -1071.493458 5.725127 BFGS: 1142 11:55:16 -1071.724533 5.667558 BFGS: 1143 11:55:16 -1071.954500 5.605512 BFGS: 1144 11:55:16 -1072.183166 5.538643 BFGS: 1145 11:55:17 -1072.410439 5.466146 BFGS: 1146 11:55:17 -1072.635968 5.387413 BFGS: 1147 11:55:17 -1072.858828 5.315155 BFGS: 1148 11:55:17 -1073.079112 5.222778 BFGS: 1149 11:55:17 -1073.296275 5.122618 BFGS: 1150 11:55:17 -1073.509781 5.014455 BFGS: 1151 11:55:17 -1073.719340 4.897580 BFGS: 1152 11:55:17 -1073.924718 4.777066 BFGS: 1153 11:55:17 -1074.125274 4.641881 BFGS: 1154 11:55:17 -1074.320953 4.510481 BFGS: 1155 11:55:17 -1074.511269 4.365404 BFGS: 1156 11:55:17 -1074.695353 4.200463 BFGS: 1157 11:55:17 -1074.872771 4.025539 BFGS: 1158 11:55:17 -1075.042988 3.845020 BFGS: 1159 11:55:17 -1075.205843 3.678029 BFGS: 1160 11:55:17 -1075.360860 3.631711 BFGS: 1161 11:55:17 -1075.507310 3.599121 BFGS: 1162 11:55:18 -1075.644514 3.548332 BFGS: 1163 11:55:18 -1075.771957 3.498795 BFGS: 1164 11:55:18 -1075.889173 3.440082 BFGS: 1165 11:55:18 -1075.995709 3.376807 BFGS: 1166 11:55:18 -1076.091178 3.308333 BFGS: 1167 11:55:18 -1076.175182 3.227349 BFGS: 1168 11:55:18 -1076.247244 3.135316 BFGS: 1169 11:55:18 -1076.307099 3.033232 BFGS: 1170 11:55:18 -1076.354760 2.911917 BFGS: 1171 11:55:18 -1076.390182 2.769733 BFGS: 1172 11:55:18 -1076.414217 2.597564 BFGS: 1173 11:55:18 -1076.429134 2.389044 BFGS: 1174 11:55:18 -1076.441174 2.209578 BFGS: 1175 11:55:18 -1076.471119 1.833728 BFGS: 1176 11:55:18 -1076.490759 1.834392 BFGS: 1177 11:55:18 -1076.498767 1.794534 BFGS: 1178 11:55:18 -1076.500458 1.785550 BFGS: 1179 11:55:19 -1076.501397 1.758373 BFGS: 1180 11:55:19 -1076.502386 1.757116 BFGS: 1181 11:55:19 -1076.503156 1.749118 BFGS: 1182 11:55:19 -1076.503468 1.758840 BFGS: 1183 11:55:19 -1076.503601 1.762512 BFGS: 1184 11:55:19 -1076.503678 1.765910 BFGS: 1185 11:55:19 -1076.503715 1.765890 BFGS: 1186 11:55:19 -1076.503741 1.766852 BFGS: 1187 11:55:19 -1076.503771 1.768837 BFGS: 1188 11:55:19 -1076.503809 1.775382 BFGS: 1189 11:55:19 -1076.503846 1.785511 BFGS: 1190 11:55:19 -1076.503864 1.794053 BFGS: 1191 11:55:19 -1076.503870 1.797161 BFGS: 1192 11:55:19 -1076.503873 1.798371 BFGS: 1193 11:55:19 -1076.503874 1.798545 BFGS: 1194 11:55:19 -1076.503875 1.798389 BFGS: 1195 11:55:20 -1076.503875 1.797648 BFGS: 1196 11:55:20 -1076.503876 1.797234 BFGS: 1197 11:55:20 -1076.503876 1.796329 BFGS: 1198 11:55:20 -1076.503876 1.796154 BFGS: 1199 11:55:20 -1076.503876 1.795638 BFGS: 1200 11:55:20 -1076.503876 1.795576 BFGS: 1201 11:55:20 -1076.503876 1.795462 BFGS: 1202 11:55:20 -1076.503876 1.795403 BFGS: 1203 11:55:20 -1076.503876 1.795290 BFGS: 1204 11:55:20 -1076.503876 1.795157 BFGS: 1205 11:55:20 -1076.503876 1.794960 BFGS: 1206 11:55:20 -1076.503876 1.794682 BFGS: 1207 11:55:20 -1076.503877 1.794263 BFGS: 1208 11:55:20 -1076.503878 1.793623 BFGS: 1209 11:55:21 -1076.503883 1.792607 BFGS: 1210 11:55:21 -1076.503893 1.790958 BFGS: 1211 11:55:21 -1076.503921 1.788205 BFGS: 1212 11:55:21 -1076.503995 1.783477 BFGS: 1213 11:55:21 -1076.504185 1.775099 BFGS: 1214 11:55:21 -1076.504680 1.759704 BFGS: 1215 11:55:21 -1076.505963 1.730265 BFGS: 1216 11:55:21 -1076.509254 1.674022 BFGS: 1217 11:55:21 -1076.517496 1.713123 BFGS: 1218 11:55:21 -1076.536946 2.005064 BFGS: 1219 11:55:21 -1076.573620 2.178646 BFGS: 1220 11:55:21 -1076.613161 2.063945 BFGS: 1221 11:55:21 -1076.654477 1.692584 BFGS: 1222 11:55:21 -1076.691078 1.048106 BFGS: 1223 11:55:21 -1076.709722 0.174645 BFGS: 1224 11:55:21 -1076.710486 0.089678 BFGS: 1225 11:55:22 -1076.710685 0.014084 BFGS: 1226 11:55:22 -1076.710687 0.007828 BFGS: 1227 11:55:22 -1076.710688 0.000675 BFGS: 1228 11:55:22 -1076.710688 0.000266 BFGS: 1229 11:55:22 -1076.710688 0.000068 BFGS: 1230 11:55:22 -1076.710688 0.000033 BFGS: 1231 11:55:22 -1076.710688 0.000010 BFGS: 1232 11:55:22 -1076.710688 0.000004 BFGS: 1233 11:55:22 -1076.710688 0.000002 BFGS: 1234 11:55:22 -1076.710688 0.000001 BFGS: 1235 11:55:22 -1076.710688 0.000000 BFGS: 1236 11:55:22 -1076.710688 0.000000 BFGS: 1237 11:55:22 -1076.710688 0.000000 BFGS: 1238 11:55:22 -1076.710688 0.000000 BFGS: 1239 11:55:22 -1076.710688 0.000000 BFGS: 1240 11:55:22 -1076.710688 0.000000 BFGS: 1241 11:55:23 -1076.710688 0.000000 BFGS: 1242 11:55:23 -1076.710688 0.000000 Minimization converged after 1242 steps. Maximum force component: 9.418866949513667e-09 eV/Angstrom Maximum stress component: 8.23687860728905e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 7.96791343e-01] [0.00000000e+00 5.69620357e-28 5.00334319e-01] [0.00000000e+00 5.05783593e-28 9.09887001e-01] [4.92578659e-28 6.87472845e-28 6.49473590e-01] [0.00000000e+00 1.28655632e-27 5.67912422e-02] [0.00000000e+00 5.59799316e-28 3.86346773e-01] [1.89232614e-29 4.17394227e-28 2.02950713e-01] [3.33333333e-01 6.66666667e-01 4.61442657e-01] [3.33333333e-01 6.66666667e-01 6.86371661e-01] [3.33333333e-01 6.66666667e-01 5.73002679e-01] [3.33333333e-01 6.66666667e-01 3.03635733e-01] [3.33333333e-01 6.66666667e-01 1.64675144e-01] [3.33333333e-01 6.66666667e-01 9.83865051e-01] [3.33333333e-01 6.66666667e-01 8.70491320e-01] [6.66666667e-01 3.33333333e-01 8.34255363e-01] [6.66666667e-01 3.33333333e-01 7.21104320e-01] [6.66666667e-01 3.33333333e-01 5.38422700e-01] [6.66666667e-01 3.33333333e-01 4.23957586e-01] [6.66666667e-01 3.33333333e-01 3.11504535e-01] [6.66666667e-01 3.33333333e-01 1.30586051e-01] [6.66666667e-01 3.33333333e-01 1.73527993e-02] [0.00000000e+00 0.00000000e+00 7.07371227e-01] [3.37393743e-29 1.22763008e-28 4.43066821e-01] [2.10218261e-28 3.29004861e-28 3.27606596e-01] [3.23000389e-29 0.00000000e+00 5.58642878e-01] [2.79065493e-29 5.15604633e-29 8.54068841e-01] [1.47114343e-28 2.47981276e-28 1.47436152e-01] [9.62198414e-29 1.67015236e-28 9.77610979e-04] [3.33333333e-01 6.66666667e-01 4.04705101e-01] [3.33333333e-01 6.66666667e-01 5.18006140e-01] [3.33333333e-01 6.66666667e-01 2.20057938e-01] [3.33333333e-01 6.66666667e-01 8.14362400e-01] [3.33333333e-01 6.66666667e-01 6.27697039e-01] [3.33333333e-01 6.66666667e-01 9.25469803e-01] [3.33333333e-01 6.66666667e-01 1.08093157e-01] [6.66666667e-01 3.33333333e-01 7.23280738e-02] [6.66666667e-01 3.33333333e-01 9.61179273e-01] [6.66666667e-01 3.33333333e-01 7.75770712e-01] [6.66666667e-01 3.33333333e-01 2.57590749e-01] [6.66666667e-01 3.33333333e-01 3.66855081e-01] [6.66666667e-01 3.33333333e-01 4.80801544e-01] [6.66666667e-01 3.33333333e-01 6.66012361e-01]] cellpar = Cell([[2.9679888989278687, -8.226181451570029e-17, 3.11908665019946e-15], [-1.4839944494639343, 2.570353784621739, 8.771499200607781e-15], [4.090662943144758e-14, 2.1211263043624527e-13, 32.245491205182034]]) forces = [[-3.67102048e-24 -1.90352963e-23 -2.89375733e-09] [ 8.65140226e-24 4.48600072e-23 6.81964560e-09] [-1.14498958e-23 -5.93710004e-23 -9.02561563e-09] [-1.91710858e-24 -9.94075897e-24 -1.51120023e-09] [-2.57406847e-24 -1.33472848e-23 -2.02906237e-09] [ 4.50451747e-25 2.33572177e-24 3.55077845e-10] [-3.14941535e-24 -1.63306237e-23 -2.48259136e-09] [-1.24361562e-24 -6.44850441e-24 -9.80305566e-10] [ 3.53933578e-24 1.83524733e-23 2.78995416e-09] [-1.11111315e-23 -5.76144103e-23 -8.75857773e-09] [-8.43796329e-25 -4.37532648e-24 -6.65139795e-10] [ 3.70334567e-25 1.92029117e-24 2.91923832e-10] [ 2.04858968e-24 1.06225263e-23 1.61484291e-09] [-2.22979277e-24 -1.15621163e-23 -1.75767997e-09] [-1.19378999e-24 -6.19256220e-24 -9.41344469e-10] [-5.71515063e-26 -2.96346986e-25 -4.50508492e-11] [ 2.06148400e-24 1.06893870e-23 1.62500712e-09] [ 1.42737308e-24 7.39892161e-24 1.12484117e-09] [-3.41681667e-25 -1.77197664e-24 -2.69376968e-10] [-1.62278560e-24 -8.41460974e-24 -1.27919409e-09] [-8.49870276e-26 -4.40682164e-25 -6.69927708e-11] [ 2.98164013e-24 1.54618700e-23 2.35049659e-09] [-7.22958433e-25 -3.74874726e-24 -5.69886841e-10] [ 4.39716651e-24 2.28005721e-23 3.46615685e-09] [-2.69848750e-24 -1.39924332e-23 -2.12713822e-09] [ 1.19487744e-23 6.19578294e-23 9.41886695e-09] [ 4.48277229e-24 2.32444627e-23 3.53363737e-09] [-2.79974490e-24 -1.45174820e-23 -2.20695644e-09] [ 3.78863756e-24 1.96451746e-23 2.98647141e-09] [ 5.17924313e-24 2.68558642e-23 4.08264482e-09] [ 2.62093920e-24 1.35903230e-23 2.06600918e-09] [ 7.03867815e-24 3.64975692e-23 5.54838268e-09] [ 6.86684055e-24 3.56065418e-23 5.41292817e-09] [ 2.33713698e-24 1.21187269e-23 1.84229625e-09] [ 4.56794197e-24 2.36909280e-23 3.60140409e-09] [-4.46324202e-24 -2.31407746e-23 -3.51792725e-09] [ 3.07636095e-24 1.59518157e-23 2.42500473e-09] [-5.16166249e-24 -2.67647035e-23 -4.06878652e-09] [-2.11191103e-24 -1.09508657e-23 -1.66475727e-09] [-1.10295225e-23 -5.71912442e-23 -8.69424775e-09] [-4.60389712e-24 -2.38725298e-23 -3.62911651e-09] [-2.75404821e-24 -1.42805315e-23 -2.17093509e-09]] stress = [-8.23687861e-11 -8.23687861e-11 3.46966338e-11 3.85766773e-25 9.67876656e-26 1.58758315e-26] energy per atom = -25.63596876575798 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0