element(s): ['Al', 'Si'] AFLOW prototype label: A4B19_aP46_1_8a_38a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6084', '0.97006146', '0.95127446', '95.7125', '92.4774', '90.4563', '0.50277435', '0.024073291', '0.77718269', '0.25063214', '0.49593196', '0.98895158', '0.98475109', '0.090129285', '0.29149967', '0.68723994', '0.9503155', '0.12191536', '0.87775369', '0.69965119', '0.95002963', '0.63432136', '0.53243144', '0.8235473', '0.50235783', '0.18207167', '0.3919171', '0.99915704', '0.73677181', '0.49123281', '0.11195535', '0.6838596', '0.95211182', '0.99724524', '0.84854921', '0.28321972', '0.8945612', '0.33151204', '0.016659791', '0.11551604', '0.30570976', '0.027824974', '0.71375129', '0.052402879', '0.90464191', '0.30458459', '0.012880447', '0.8927423', '0.29902284', '0.97935493', '0.12058144', '0.0030083762', '0.90901906', '0.68413577', '0.0070854377', '0.13982712', '0.69286987', '0.1912385', '0.37836231', '0.50641152', '0.60623479', '0.47585205', '0.20227448', '0.3830877', '0.46934841', '0.19486592', '0.39836733', '0.5331677', '0.81060806', '0.48917912', '0.79851622', '0.38239284', '0.4984218', '0.81894695', '0.620268', '0.50145962', '0.2069761', '0.63751649', '0.80310111', '0.61084848', '0.511289', '0.80586663', '0.377458', '0.4962645', '0.19472804', '0.6065315', '0.49016391', '0.68815747', '0.33107066', '0.68246423', '0.99719872', '0.25385835', '0.49744896', '0.49153559', '0.97314617', '0.2483807', '0.76020221', '0.51868967', '0.044330128', '0.17826496', '0.16576734', '0.1895582', '0.80702031', '0.75351561', '0.18636423', '0.82922616', '0.21723301', '0.81111174', '0.18186724', '0.83040682', '0.80105359', '0.66827942', '0.66718214', '0.33509062', '0.31477224', '0.30451602', '0.32494143', '0.68181303', '0.29449534', '0.30198275', '0.32292009', '0.69373997', '0.6751306', '0.82380966', '0.87123103', '0.80592561', '0.191697', '0.19958362', '0.82806881', '0.17995283', '0.78938524', '0.1633857', '0.81053813', '0.17557564', '0.148794', '0.31872222', '0.33224053', '0.69861783', '0.68699112', '0.71287603', '0.68779847', '0.30962916', '0.66498791', '0.30643397'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.50277435 0.02407329 0.77718269] [0.25063214 0.49593196 0.98895158] [0.98475109 0.09012929 0.29149967] [0.68723994 0.9503155 0.12191536] [0.87775369 0.69965119 0.95002963] [0.63432136 0.53243144 0.8235473 ] [0.50235783 0.18207167 0.3919171 ] [0.99915704 0.73677181 0.49123281] [0.11195535 0.6838596 0.95211182] [0.99724524 0.84854921 0.28321972] [0.8945612 0.33151204 0.01665979] [0.11551604 0.30570976 0.02782497] [0.71375129 0.05240288 0.90464191] [0.30458459 0.01288045 0.8927423 ] [0.29902284 0.97935493 0.12058144] [0.00300838 0.90901906 0.68413577] [0.00708544 0.13982712 0.69286987] [0.1912385 0.37836231 0.50641152] [0.60623479 0.47585205 0.20227448] [0.3830877 0.46934841 0.19486592] [0.39836733 0.5331677 0.81060806] [0.48917912 0.79851622 0.38239284] [0.4984218 0.81894695 0.620268 ] [0.50145962 0.2069761 0.63751649] [0.80310111 0.61084848 0.511289 ] [0.80586663 0.377458 0.4962645 ] [0.19472804 0.6065315 0.49016391] [0.68815747 0.33107066 0.68246423] [0.99719872 0.25385835 0.49744896] [0.49153559 0.97314617 0.2483807 ] [0.76020221 0.51868967 0.04433013] [0.17826496 0.16576734 0.1895582 ] [0.80702031 0.75351561 0.18636423] [0.82922616 0.21723301 0.81111174] [0.18186724 0.83040682 0.80105359] [0.66827942 0.66718214 0.33509062] [0.31477224 0.30451602 0.32494143] [0.68181303 0.29449534 0.30198275] [0.32292009 0.69373997 0.6751306 ] [0.82380966 0.87123103 0.80592561] [0.191697 0.19958362 0.82806881] [0.17995283 0.78938524 0.1633857 ] [0.81053813 0.17557564 0.148794 ] [0.31872222 0.33224053 0.69861783] [0.68699112 0.71287603 0.68779847] [0.30962916 0.66498791 0.30643397]] spacegroup = 1 cell = [[10.6084, 0, 0], [-0.08195442043434, 10.290473658339, 0], [-0.43620826627194, -1.0079818323569, 10.031553579784]] ========================================= Step Time Energy fmax BFGS: 0 15:29:15 -335.910317 9.514685 BFGS: 1 15:29:15 -337.756643 9.515316 BFGS: 2 15:29:15 -339.526494 9.509432 BFGS: 3 15:29:16 -341.242245 9.500395 BFGS: 4 15:29:16 -342.915523 9.487410 BFGS: 5 15:29:16 -344.554183 9.471835 BFGS: 6 15:29:16 -346.163367 9.454040 BFGS: 7 15:29:16 -347.746476 9.435031 BFGS: 8 15:29:16 -349.306642 9.414923 BFGS: 9 15:29:16 -350.845833 9.392728 BFGS: 10 15:29:16 -352.366550 9.369206 BFGS: 11 15:29:16 -353.870697 9.344571 BFGS: 12 15:29:16 -355.360101 9.319167 BFGS: 13 15:29:16 -356.836255 9.292606 BFGS: 14 15:29:16 -358.300440 9.265070 BFGS: 15 15:29:16 -359.753468 9.236661 BFGS: 16 15:29:16 -361.196104 9.207266 BFGS: 17 15:29:16 -362.629044 9.177321 BFGS: 18 15:29:16 -364.052425 9.147744 BFGS: 19 15:29:16 -365.466006 9.116309 BFGS: 20 15:29:16 -366.869716 9.085053 BFGS: 21 15:29:16 -368.263445 9.052757 BFGS: 22 15:29:16 -369.646505 9.019969 BFGS: 23 15:29:16 -371.018819 8.986768 BFGS: 24 15:29:16 -372.380319 8.953139 BFGS: 25 15:29:16 -373.731197 8.919278 BFGS: 26 15:29:16 -375.071669 8.885204 BFGS: 27 15:29:16 -376.402748 8.850990 BFGS: 28 15:29:16 -377.724940 8.816480 BFGS: 29 15:29:16 -379.038878 8.781073 BFGS: 30 15:29:16 -380.345355 8.745358 BFGS: 31 15:29:16 -381.645116 8.710220 BFGS: 32 15:29:16 -382.938611 8.673813 BFGS: 33 15:29:16 -384.226434 8.636648 BFGS: 34 15:29:16 -385.509241 8.600263 BFGS: 35 15:29:16 -386.787137 8.562474 BFGS: 36 15:29:16 -388.060638 8.523075 BFGS: 37 15:29:16 -389.330352 8.483042 BFGS: 38 15:29:16 -390.596495 8.441844 BFGS: 39 15:29:16 -391.859201 8.399659 BFGS: 40 15:29:16 -393.118708 8.356700 BFGS: 41 15:29:16 -394.375255 8.312989 BFGS: 42 15:29:16 -395.629167 8.267352 BFGS: 43 15:29:16 -396.880436 8.220147 BFGS: 44 15:29:16 -398.129436 8.172559 BFGS: 45 15:29:17 -399.376148 8.122811 BFGS: 46 15:29:17 -400.620984 8.072386 BFGS: 47 15:29:17 -401.864036 8.020127 BFGS: 48 15:29:17 -403.105799 7.965411 BFGS: 49 15:29:17 -404.346409 7.909601 BFGS: 50 15:29:17 -405.586010 7.851986 BFGS: 51 15:29:17 -406.824915 7.793136 BFGS: 52 15:29:17 -408.062928 7.732263 BFGS: 53 15:29:17 -409.300340 7.668914 BFGS: 54 15:29:17 -410.537311 7.603824 BFGS: 55 15:29:17 -411.774273 7.537926 BFGS: 56 15:29:17 -413.011264 7.469071 BFGS: 57 15:29:17 -414.248385 7.398352 BFGS: 58 15:29:17 -415.485842 7.326029 BFGS: 59 15:29:17 -416.723676 7.252148 BFGS: 60 15:29:17 -417.962076 7.175336 BFGS: 61 15:29:17 -419.201539 7.098029 BFGS: 62 15:29:17 -420.440489 7.020561 BFGS: 63 15:29:17 -421.678984 6.941506 BFGS: 64 15:29:17 -422.917577 6.860388 BFGS: 65 15:29:17 -424.156892 6.778299 BFGS: 66 15:29:17 -425.397649 6.696123 BFGS: 67 15:29:17 -426.640362 6.624713 BFGS: 68 15:29:17 -427.884948 6.561102 BFGS: 69 15:29:17 -429.131367 6.495642 BFGS: 70 15:29:17 -430.378935 6.429482 BFGS: 71 15:29:17 -431.627217 6.362350 BFGS: 72 15:29:17 -432.875497 6.293051 BFGS: 73 15:29:17 -434.123716 6.223034 BFGS: 74 15:29:17 -435.371782 6.151112 BFGS: 75 15:29:17 -436.619802 6.075903 BFGS: 76 15:29:17 -437.867284 6.000552 BFGS: 77 15:29:17 -439.113755 5.943447 BFGS: 78 15:29:17 -440.358789 5.894859 BFGS: 79 15:29:17 -441.602723 5.845484 BFGS: 80 15:29:17 -442.844859 5.797519 BFGS: 81 15:29:17 -444.085376 5.746604 BFGS: 82 15:29:17 -445.322037 5.697029 BFGS: 83 15:29:17 -446.555851 5.644388 BFGS: 84 15:29:17 -447.785134 5.593413 BFGS: 85 15:29:17 -449.010856 5.539121 BFGS: 86 15:29:17 -450.232962 5.483492 BFGS: 87 15:29:17 -451.450451 5.426524 BFGS: 88 15:29:17 -452.665475 5.789361 BFGS: 89 15:29:18 -453.875345 6.110344 BFGS: 90 15:29:18 -455.084434 6.576764 BFGS: 91 15:29:18 -456.288030 6.862464 BFGS: 92 15:29:18 -457.491957 7.381360 BFGS: 93 15:29:18 -458.691558 7.639654 BFGS: 94 15:29:18 -459.891803 8.175623 BFGS: 95 15:29:18 -461.089260 8.465228 BFGS: 96 15:29:18 -462.286503 8.949174 BFGS: 97 15:29:18 -463.482617 9.295249 BFGS: 98 15:29:18 -464.678268 9.722866 BFGS: 99 15:29:18 -465.873495 10.103117 BFGS: 100 15:29:18 -467.068006 10.483587 BFGS: 101 15:29:18 -468.262239 10.872149 BFGS: 102 15:29:18 -469.456344 11.222002 BFGS: 103 15:29:18 -470.650443 11.603409 BFGS: 104 15:29:18 -471.844853 11.919986 BFGS: 105 15:29:18 -473.039685 12.300287 BFGS: 106 15:29:18 -474.234326 12.563225 BFGS: 107 15:29:18 -475.430078 12.933295 BFGS: 108 15:29:18 -476.625715 13.184890 BFGS: 109 15:29:18 -477.822295 13.493249 BFGS: 110 15:29:18 -479.018700 13.738195 BFGS: 111 15:29:18 -480.215299 14.001866 BFGS: 112 15:29:18 -481.411348 14.217567 BFGS: 113 15:29:18 -482.607184 14.435848 BFGS: 114 15:29:18 -483.802599 14.618365 BFGS: 115 15:29:18 -484.996841 14.782128 BFGS: 116 15:29:18 -486.190872 14.937433 BFGS: 117 15:29:18 -487.383309 15.035292 BFGS: 118 15:29:18 -488.575912 15.181097 BFGS: 119 15:29:18 -489.766911 15.183960 BFGS: 120 15:29:18 -490.958752 15.396883 BFGS: 121 15:29:18 -492.148818 15.214313 BFGS: 122 15:29:18 -493.340269 15.481792 BFGS: 123 15:29:18 -494.530558 15.330098 BFGS: 124 15:29:18 -495.722696 15.757226 BFGS: 125 15:29:18 -496.914667 16.166011 BFGS: 126 15:29:18 -498.108682 16.666058 BFGS: 127 15:29:18 -499.303478 17.109761 BFGS: 128 15:29:18 -500.499305 17.559128 BFGS: 129 15:29:18 -501.696754 18.057430 BFGS: 130 15:29:19 -502.894555 18.489907 BFGS: 131 15:29:19 -504.093137 18.974277 BFGS: 132 15:29:19 -505.292379 19.435983 BFGS: 133 15:29:19 -506.491112 19.879037 BFGS: 134 15:29:19 -507.690374 20.364610 BFGS: 135 15:29:19 -508.888650 20.790861 BFGS: 136 15:29:19 -510.086080 21.251983 BFGS: 137 15:29:19 -511.283344 21.702276 BFGS: 138 15:29:19 -512.479324 22.117811 BFGS: 139 15:29:19 -513.674739 22.582979 BFGS: 140 15:29:19 -514.868580 22.973049 BFGS: 141 15:29:19 -516.061189 23.412705 BFGS: 142 15:29:19 -517.251969 23.796288 BFGS: 143 15:29:19 -518.441388 24.201825 BFGS: 144 15:29:19 -519.628771 24.585967 BFGS: 145 15:29:19 -520.814389 24.950054 BFGS: 146 15:29:19 -521.998708 25.337037 BFGS: 147 15:29:19 -523.181270 25.660806 BFGS: 148 15:29:19 -524.362557 26.035108 BFGS: 149 15:29:19 -525.542823 26.336732 BFGS: 150 15:29:19 -526.722193 26.675295 BFGS: 151 15:29:19 -527.900719 26.978720 BFGS: 152 15:29:19 -529.079272 27.267809 BFGS: 153 15:29:19 -530.257022 27.559275 BFGS: 154 15:29:19 -531.435069 27.824645 BFGS: 155 15:29:19 -532.612430 28.071174 BFGS: 156 15:29:19 -533.789654 28.333510 BFGS: 157 15:29:19 -534.965767 28.527682 BFGS: 158 15:29:19 -536.141945 28.772355 BFGS: 159 15:29:19 -537.317199 28.939519 BFGS: 160 15:29:19 -538.492596 29.134394 BFGS: 161 15:29:19 -539.666782 29.303159 BFGS: 162 15:29:19 -540.841475 29.437090 BFGS: 163 15:29:20 -542.016138 29.592163 BFGS: 164 15:29:20 -543.191218 29.705762 BFGS: 165 15:29:20 -544.366463 29.814812 BFGS: 166 15:29:20 -545.541555 29.919928 BFGS: 167 15:29:20 -546.716494 29.985921 BFGS: 168 15:29:20 -547.891014 30.080281 BFGS: 169 15:29:20 -549.064959 30.169183 BFGS: 170 15:29:20 -550.238272 30.875056 BFGS: 171 15:29:20 -551.410407 31.632334 BFGS: 172 15:29:20 -552.581730 32.401007 BFGS: 173 15:29:20 -553.751509 33.125542 BFGS: 174 15:29:20 -554.920037 33.886206 BFGS: 175 15:29:20 -556.087103 34.669312 BFGS: 176 15:29:20 -557.253214 35.359569 BFGS: 177 15:29:20 -558.418586 36.192558 BFGS: 178 15:29:20 -559.583201 36.887436 BFGS: 179 15:29:20 -560.747940 37.648696 BFGS: 180 15:29:20 -561.912288 38.417072 BFGS: 181 15:29:20 -563.076867 39.118915 BFGS: 182 15:29:20 -564.242135 39.864040 BFGS: 183 15:29:20 -565.407309 40.570313 BFGS: 184 15:29:20 -566.572658 41.258743 BFGS: 185 15:29:20 -567.738341 41.964768 BFGS: 186 15:29:20 -568.903430 42.604518 BFGS: 187 15:29:20 -570.068966 43.292511 BFGS: 188 15:29:20 -571.233209 43.874592 BFGS: 189 15:29:20 -572.397407 44.526272 BFGS: 190 15:29:20 -573.560392 45.081522 BFGS: 191 15:29:20 -574.722713 45.663913 BFGS: 192 15:29:20 -575.884204 46.201386 BFGS: 193 15:29:20 -577.044171 46.675740 BFGS: 194 15:29:21 -578.203866 47.227647 BFGS: 195 15:29:21 -579.360716 47.920912 BFGS: 196 15:29:21 -580.516914 48.976910 BFGS: 197 15:29:21 -581.671804 50.212450 BFGS: 198 15:29:21 -582.823688 51.320488 BFGS: 199 15:29:21 -583.977181 52.443796 BFGS: 200 15:29:21 -585.127945 53.610396 BFGS: 201 15:29:21 -586.278814 54.671109 BFGS: 202 15:29:21 -587.431039 55.836841 BFGS: 203 15:29:21 -588.584406 56.844077 BFGS: 204 15:29:21 -589.737642 58.021547 BFGS: 205 15:29:21 -590.892994 58.997553 BFGS: 206 15:29:21 -592.046217 60.096542 BFGS: 207 15:29:21 -593.202620 61.121666 BFGS: 208 15:29:21 -594.358571 62.138727 BFGS: 209 15:29:21 -595.517178 63.171835 BFGS: 210 15:29:21 -596.675993 64.122745 BFGS: 211 15:29:21 -597.837940 65.179627 BFGS: 212 15:29:21 -599.002243 66.087443 BFGS: 213 15:29:21 -600.169107 67.061994 BFGS: 214 15:29:21 -601.340493 68.017225 BFGS: 215 15:29:21 -602.514573 68.909498 BFGS: 216 15:29:21 -603.691327 69.809086 BFGS: 217 15:29:21 -604.869976 70.702632 BFGS: 218 15:29:22 -606.049274 71.465831 BFGS: 219 15:29:22 -607.228862 72.373458 BFGS: 220 15:29:22 -608.407997 73.060094 BFGS: 221 15:29:22 -609.585659 73.809724 BFGS: 222 15:29:22 -610.763601 74.542434 BFGS: 223 15:29:22 -611.940093 75.137118 BFGS: 224 15:29:22 -613.115172 75.797326 BFGS: 225 15:29:22 -614.287111 76.319803 BFGS: 226 15:29:22 -615.457305 76.860252 BFGS: 227 15:29:22 -616.625341 77.259280 BFGS: 228 15:29:22 -617.791478 77.707350 BFGS: 229 15:29:22 -618.958333 77.987344 BFGS: 230 15:29:22 -620.123754 78.263834 BFGS: 231 15:29:22 -621.290047 78.436244 BFGS: 232 15:29:22 -622.457437 78.589681 BFGS: 233 15:29:22 -623.623589 78.558099 BFGS: 234 15:29:22 -624.791063 78.615065 BFGS: 235 15:29:22 -625.959807 78.405069 BFGS: 236 15:29:22 -627.127161 78.291774 BFGS: 237 15:29:22 -628.298624 77.975505 BFGS: 238 15:29:22 -629.467319 77.655156 BFGS: 239 15:29:22 -630.634959 77.245375 BFGS: 240 15:29:22 -631.805546 76.739312 BFGS: 241 15:29:22 -632.977959 76.193310 BFGS: 242 15:29:22 -634.152536 75.565580 BFGS: 243 15:29:22 -635.333130 74.918352 BFGS: 244 15:29:22 -636.510499 75.151297 BFGS: 245 15:29:22 -637.686448 75.898832 BFGS: 246 15:29:23 -638.864507 76.571355 BFGS: 247 15:29:23 -640.042712 77.104624 BFGS: 248 15:29:23 -641.225180 77.629497 BFGS: 249 15:29:23 -642.412737 78.289244 BFGS: 250 15:29:23 -643.603997 78.540093 BFGS: 251 15:29:23 -644.805700 79.012854 BFGS: 252 15:29:23 -646.014042 79.538373 BFGS: 253 15:29:23 -647.226248 79.598207 BFGS: 254 15:29:23 -648.447434 79.897826 BFGS: 255 15:29:23 -649.664743 80.334707 BFGS: 256 15:29:23 -650.882790 80.044998 BFGS: 257 15:29:23 -652.099664 80.464419 BFGS: 258 15:29:23 -653.311330 80.165554 BFGS: 259 15:29:23 -654.523656 80.222040 BFGS: 260 15:29:23 -655.727873 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601 15:29:45 -1107.115068 4.370439 BFGS: 602 15:29:45 -1107.138790 4.252029 BFGS: 603 15:29:45 -1107.166401 4.394920 BFGS: 604 15:29:46 -1107.195685 4.298441 BFGS: 605 15:29:46 -1107.226524 4.321690 BFGS: 606 15:29:46 -1107.256708 4.255821 BFGS: 607 15:29:46 -1107.283630 4.233995 BFGS: 608 15:29:46 -1107.309389 4.200189 BFGS: 609 15:29:46 -1107.334823 4.188409 BFGS: 610 15:29:46 -1107.360482 4.182595 BFGS: 611 15:29:46 -1107.386212 4.197721 BFGS: 612 15:29:46 -1107.412057 4.218806 BFGS: 613 15:29:46 -1107.437615 4.253840 BFGS: 614 15:29:46 -1107.463207 4.284656 BFGS: 615 15:29:46 -1107.488569 4.313633 BFGS: 616 15:29:46 -1107.512845 4.324038 BFGS: 617 15:29:46 -1107.536973 4.310913 BFGS: 618 15:29:46 -1107.561307 4.281508 BFGS: 619 15:29:47 -1107.586291 4.221527 BFGS: 620 15:29:47 -1107.611763 4.158013 BFGS: 621 15:29:47 -1107.637732 4.068253 BFGS: 622 15:29:47 -1107.663827 3.984838 BFGS: 623 15:29:47 -1107.689930 3.883787 BFGS: 624 15:29:47 -1107.715663 3.793260 BFGS: 625 15:29:47 -1107.740810 3.691093 BFGS: 626 15:29:47 -1107.765061 3.601842 BFGS: 627 15:29:47 -1107.788273 3.504441 BFGS: 628 15:29:47 -1107.810259 3.420227 BFGS: 629 15:29:47 -1107.830806 3.332058 BFGS: 630 15:29:47 -1107.849822 3.255565 BFGS: 631 15:29:47 -1107.867474 3.176237 BFGS: 632 15:29:47 -1107.884059 3.109861 BFGS: 633 15:29:47 -1107.899770 3.038738 BFGS: 634 15:29:47 -1107.915009 2.978335 BFGS: 635 15:29:47 -1107.930042 2.912163 BFGS: 636 15:29:47 -1107.945118 2.855899 BFGS: 637 15:29:47 -1107.960475 2.791399 BFGS: 638 15:29:47 -1107.976230 2.737604 BFGS: 639 15:29:48 -1107.992427 2.675068 BFGS: 640 15:29:48 -1108.009012 2.626712 BFGS: 641 15:29:48 -1108.025617 2.600293 BFGS: 642 15:29:48 -1108.041965 2.555690 BFGS: 643 15:29:48 -1108.057858 2.488899 BFGS: 644 15:29:48 -1108.073120 2.418722 BFGS: 645 15:29:48 -1108.088017 2.317248 BFGS: 646 15:29:48 -1108.098484 2.330834 BFGS: 647 15:29:48 -1108.112517 2.184901 BFGS: 648 15:29:48 -1108.120880 2.194955 BFGS: 649 15:29:48 -1108.128209 2.153861 BFGS: 650 15:29:48 -1108.135413 2.052692 BFGS: 651 15:29:48 -1108.141061 2.041839 BFGS: 652 15:29:48 -1108.145922 2.008461 BFGS: 653 15:29:48 -1108.150746 1.949802 BFGS: 654 15:29:48 -1108.155539 1.884101 BFGS: 655 15:29:48 -1108.161149 1.916247 BFGS: 656 15:29:48 -1108.165282 1.924366 BFGS: 657 15:29:48 -1108.168912 1.924711 BFGS: 658 15:29:48 -1108.173343 1.848062 BFGS: 659 15:29:48 -1108.179925 1.788545 BFGS: 660 15:29:49 -1108.185662 1.741559 BFGS: 661 15:29:49 -1108.190333 1.680888 BFGS: 662 15:29:49 -1108.194951 1.686199 BFGS: 663 15:29:49 -1108.199900 1.686998 BFGS: 664 15:29:49 -1108.205640 1.690941 BFGS: 665 15:29:49 -1108.212777 1.682623 BFGS: 666 15:29:49 -1108.221724 1.657707 BFGS: 667 15:29:49 -1108.229506 1.625887 BFGS: 668 15:29:49 -1108.239118 1.571531 BFGS: 669 15:29:49 -1108.246923 1.551492 BFGS: 670 15:29:49 -1108.256079 1.531627 BFGS: 671 15:29:49 -1108.266625 1.571450 BFGS: 672 15:29:49 -1108.272899 1.594270 BFGS: 673 15:29:49 -1108.278097 1.625574 BFGS: 674 15:29:49 -1108.282887 1.650892 BFGS: 675 15:29:49 -1108.287302 1.679110 BFGS: 676 15:29:49 -1108.291496 1.703895 BFGS: 677 15:29:49 -1108.294778 1.711912 BFGS: 678 15:29:49 -1108.297902 1.698438 BFGS: 679 15:29:49 -1108.301195 1.656984 BFGS: 680 15:29:49 -1108.303626 1.619511 BFGS: 681 15:29:50 -1108.306277 1.574218 BFGS: 682 15:29:50 -1108.309814 1.536725 BFGS: 683 15:29:50 -1108.314239 1.499196 BFGS: 684 15:29:50 -1108.317630 1.490817 BFGS: 685 15:29:50 -1108.321009 1.485219 BFGS: 686 15:29:50 -1108.324138 1.477933 BFGS: 687 15:29:50 -1108.326330 1.460233 BFGS: 688 15:29:50 -1108.328644 1.435078 BFGS: 689 15:29:50 -1108.329945 1.413981 BFGS: 690 15:29:50 -1108.330981 1.405258 BFGS: 691 15:29:50 -1108.331942 1.400826 BFGS: 692 15:29:50 -1108.332904 1.407564 BFGS: 693 15:29:50 -1108.333778 1.410710 BFGS: 694 15:29:50 -1108.334660 1.408836 BFGS: 695 15:29:50 -1108.335633 1.390925 BFGS: 696 15:29:50 -1108.336669 1.354219 BFGS: 697 15:29:50 -1108.337713 1.304928 BFGS: 698 15:29:50 -1108.338977 1.241384 BFGS: 699 15:29:50 -1108.340749 1.170759 BFGS: 700 15:29:50 -1108.343397 1.104162 BFGS: 701 15:29:50 -1108.347162 1.000603 BFGS: 702 15:29:51 -1108.352004 0.919205 BFGS: 703 15:29:51 -1108.358263 0.895926 BFGS: 704 15:29:51 -1108.366469 0.915593 BFGS: 705 15:29:51 -1108.375816 0.928253 BFGS: 706 15:29:51 -1108.384735 0.930007 BFGS: 707 15:29:51 -1108.392043 0.910733 BFGS: 708 15:29:51 -1108.398838 0.883106 BFGS: 709 15:29:51 -1108.405524 0.847798 BFGS: 710 15:29:51 -1108.412183 0.806008 BFGS: 711 15:29:51 -1108.418931 0.758789 BFGS: 712 15:29:51 -1108.425723 0.705503 BFGS: 713 15:29:51 -1108.432484 0.645380 BFGS: 714 15:29:51 -1108.439152 0.577671 BFGS: 715 15:29:51 -1108.445659 0.498768 BFGS: 716 15:29:51 -1108.451501 0.415610 BFGS: 717 15:29:51 -1108.456734 0.317841 BFGS: 718 15:29:51 -1108.460484 0.290467 BFGS: 719 15:29:51 -1108.462635 0.261883 BFGS: 720 15:29:51 -1108.464014 0.299759 BFGS: 721 15:29:51 -1108.464473 0.315093 BFGS: 722 15:29:51 -1108.464801 0.313522 BFGS: 723 15:29:52 -1108.465043 0.298281 BFGS: 724 15:29:52 -1108.465178 0.279455 BFGS: 725 15:29:52 -1108.465254 0.266825 BFGS: 726 15:29:52 -1108.465329 0.254851 BFGS: 727 15:29:52 -1108.465420 0.245894 BFGS: 728 15:29:52 -1108.465515 0.240790 BFGS: 729 15:29:52 -1108.465593 0.244317 BFGS: 730 15:29:52 -1108.465651 0.249014 BFGS: 731 15:29:52 -1108.465694 0.254574 BFGS: 732 15:29:52 -1108.465729 0.255556 BFGS: 733 15:29:52 -1108.465758 0.255974 BFGS: 734 15:29:52 -1108.465787 0.253391 BFGS: 735 15:29:52 -1108.465821 0.252023 BFGS: 736 15:29:52 -1108.465866 0.248998 BFGS: 737 15:29:52 -1108.465927 0.246849 BFGS: 738 15:29:52 -1108.466020 0.241628 BFGS: 739 15:29:52 -1108.466167 0.233800 BFGS: 740 15:29:52 -1108.466389 0.219212 BFGS: 741 15:29:52 -1108.466682 0.199820 BFGS: 742 15:29:52 -1108.467020 0.176664 BFGS: 743 15:29:52 -1108.467389 0.156057 BFGS: 744 15:29:53 -1108.467804 0.140616 BFGS: 745 15:29:53 -1108.468256 0.132241 BFGS: 746 15:29:53 -1108.468719 0.123368 BFGS: 747 15:29:53 -1108.469144 0.105383 BFGS: 748 15:29:53 -1108.469515 0.079652 BFGS: 749 15:29:53 -1108.469803 0.059427 BFGS: 750 15:29:53 -1108.469969 0.045318 BFGS: 751 15:29:53 -1108.470039 0.028828 BFGS: 752 15:29:53 -1108.470069 0.019404 BFGS: 753 15:29:53 -1108.470087 0.011274 BFGS: 754 15:29:53 -1108.470096 0.008904 BFGS: 755 15:29:53 -1108.470100 0.005947 BFGS: 756 15:29:53 -1108.470102 0.004806 BFGS: 757 15:29:53 -1108.470103 0.003844 BFGS: 758 15:29:53 -1108.470104 0.003285 BFGS: 759 15:29:53 -1108.470105 0.002288 BFGS: 760 15:29:53 -1108.470105 0.001952 BFGS: 761 15:29:53 -1108.470105 0.001320 BFGS: 762 15:29:53 -1108.470105 0.000903 BFGS: 763 15:29:53 -1108.470105 0.000563 BFGS: 764 15:29:53 -1108.470105 0.000341 BFGS: 765 15:29:54 -1108.470105 0.000289 BFGS: 766 15:29:54 -1108.470105 0.000234 BFGS: 767 15:29:54 -1108.470105 0.000174 BFGS: 768 15:29:54 -1108.470105 0.000137 BFGS: 769 15:29:54 -1108.470105 0.000084 BFGS: 770 15:29:54 -1108.470105 0.000049 BFGS: 771 15:29:54 -1108.470105 0.000033 BFGS: 772 15:29:54 -1108.470105 0.000022 BFGS: 773 15:29:54 -1108.470105 0.000014 BFGS: 774 15:29:54 -1108.470105 0.000009 BFGS: 775 15:29:54 -1108.470105 0.000005 BFGS: 776 15:29:54 -1108.470105 0.000003 BFGS: 777 15:29:54 -1108.470105 0.000003 BFGS: 778 15:29:54 -1108.470105 0.000002 BFGS: 779 15:29:54 -1108.470105 0.000001 BFGS: 780 15:29:54 -1108.470105 0.000001 BFGS: 781 15:29:54 -1108.470105 0.000001 BFGS: 782 15:29:54 -1108.470105 0.000001 BFGS: 783 15:29:54 -1108.470105 0.000001 BFGS: 784 15:29:54 -1108.470105 0.000001 BFGS: 785 15:29:54 -1108.470105 0.000001 BFGS: 786 15:29:55 -1108.470105 0.000000 BFGS: 787 15:29:55 -1108.470105 0.000000 BFGS: 788 15:29:55 -1108.470105 0.000000 BFGS: 789 15:29:55 -1108.470105 0.000000 BFGS: 790 15:29:55 -1108.470105 0.000000 BFGS: 791 15:29:55 -1108.470105 0.000000 BFGS: 792 15:29:55 -1108.470105 0.000000 BFGS: 793 15:29:55 -1108.470105 0.000000 BFGS: 794 15:29:55 -1108.470105 0.000000 BFGS: 795 15:29:55 -1108.470105 0.000000 BFGS: 796 15:29:55 -1108.470105 0.000000 BFGS: 797 15:29:55 -1108.470105 0.000000 BFGS: 798 15:29:55 -1108.470105 0.000000 BFGS: 799 15:29:55 -1108.470105 0.000000 BFGS: 800 15:29:55 -1108.470105 0.000000 BFGS: 801 15:29:55 -1108.470105 0.000000 BFGS: 802 15:29:55 -1108.470105 0.000000 BFGS: 803 15:29:55 -1108.470105 0.000000 BFGS: 804 15:29:55 -1108.470105 0.000000 BFGS: 805 15:29:55 -1108.470105 0.000000 BFGS: 806 15:29:55 -1108.470105 0.000000 BFGS: 807 15:29:56 -1108.470105 0.000000 BFGS: 808 15:29:56 -1108.470105 0.000000 BFGS: 809 15:29:56 -1108.470105 0.000000 BFGS: 810 15:29:56 -1108.470105 0.000000 BFGS: 811 15:29:56 -1108.470105 0.000000 BFGS: 812 15:29:56 -1108.470105 0.000000 BFGS: 813 15:29:56 -1108.470105 0.000000 BFGS: 814 15:29:56 -1108.470105 0.000000 BFGS: 815 15:29:56 -1108.470105 0.000000 BFGS: 816 15:29:56 -1108.470105 0.000000 BFGS: 817 15:29:56 -1108.470105 0.000000 BFGS: 818 15:29:56 -1108.470105 0.000000 BFGS: 819 15:29:56 -1108.470105 0.000000 BFGS: 820 15:29:56 -1108.470105 0.000000 BFGS: 821 15:29:56 -1108.470105 0.000000 BFGS: 822 15:29:56 -1108.470105 0.000000 BFGS: 823 15:29:56 -1108.470105 0.000000 BFGS: 824 15:29:56 -1108.470105 0.000000 BFGS: 825 15:29:56 -1108.470105 0.000000 BFGS: 826 15:29:56 -1108.470105 0.000000 BFGS: 827 15:29:56 -1108.470105 0.000000 Minimization converged after 827 steps. Maximum force component: 1.321622073065243e-08 eV/Angstrom Maximum stress component: 8.338193099966804e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.67089089 0.94168301 0.71095776] [0.01887645 0.47040623 0.776984 ] [0.94398591 0.34781267 0.22376032] [0.0440732 0.04680992 0.26308427] [0.80762591 0.69801853 0.8103239 ] [0.63174132 0.40579236 0.72571739] [0.32433596 0.12434927 0.46128013] [0.93829227 0.6444306 0.52989431] [0.84400126 0.50221085 0.00300336] [0.12560652 0.89988544 0.51596072] [0.78695002 0.36651345 0.48022767] [0.15460686 0.50941605 0.07521547] [0.54468136 0.9763485 0.99209162] [0.27589396 0.95913375 0.83538214] [0.51703929 0.87908788 0.26396013] [0.97730864 0.93771216 0.74449369] [0.16218244 0.18266868 0.72276441] [0.11041208 0.34986465 0.5062898 ] [0.39452084 0.46106533 0.52430589] [0.33914786 0.7255817 0.9956466 ] [0.72904396 0.78814554 0.10132508] [0.403455 0.8227999 0.53477495] [0.503024 0.69974782 0.77901815] [0.46320996 0.15130041 0.75719002] [0.63077822 0.6302693 0.5250063 ] [0.5287946 0.28827757 0.29162968] [0.17831486 0.59390563 0.38991595] [0.61996337 0.12088114 0.50783149] [0.9196832 0.12050602 0.53266491] [0.74401676 0.09460988 0.25740271] [0.55042254 0.53470946 0.00644547] [0.31726704 0.03770363 0.13584826] [0.96884971 0.71970714 0.24642941] [0.84920325 0.21784548 0.81178353] [0.07107241 0.81424041 0.98928213] [0.71976544 0.54041172 0.2612044 ] [0.24059254 0.31411131 0.25961471] [0.66609872 0.26308738 0.02926596] [0.21231804 0.6682212 0.68882087] [0.84408368 0.01702398 0.99550267] [0.36995834 0.28714492 0.01518227] [0.24152708 0.81334821 0.25912245] [0.09297434 0.16918796 0.99232308] [0.32947171 0.43817461 0.79051027] [0.76857926 0.85165078 0.41824148] [0.42535896 0.5741976 0.26232024]] cellpar = Cell([[7.447461914313531, -0.2906830932554818, -0.3297255089768924], [-0.011789608633114235, 6.926191659658352, -0.13824386085271953], [-0.7585383821140959, -1.6335961763400213, 7.022393647941476]]) forces = [[ 4.66250096e-09 -3.69619852e-09 -1.19783325e-10] [ 2.54191744e-09 -3.82540864e-09 3.28992166e-09] [-5.53810554e-09 -4.08177559e-09 1.04251395e-09] [-1.45744183e-11 3.69967248e-09 2.03914032e-09] [ 2.84326516e-09 -1.05670917e-09 1.92413144e-09] [ 2.57830062e-09 5.07738902e-10 2.02341952e-09] [-4.49766984e-09 -8.40325546e-09 -3.45601140e-09] [ 3.11561134e-09 -2.18945437e-09 -1.85580096e-10] [-2.56138356e-10 3.08710932e-09 3.53519687e-10] [ 1.63814892e-09 5.86416923e-10 2.33550101e-09] [-8.14694554e-09 -4.84564075e-10 2.97444933e-11] [ 7.09946739e-09 8.55689877e-10 -3.37591633e-09] [ 6.40562103e-09 -2.98782548e-09 -6.96489693e-11] [-1.74112024e-09 -1.53706704e-09 3.33413731e-10] [-2.53351422e-09 4.74247392e-09 -5.77002816e-11] [-3.17439383e-09 -4.71669064e-10 -1.14500574e-09] [ 1.12900982e-09 2.21981008e-09 1.89608095e-10] [ 3.69207611e-09 2.86624653e-09 1.34711833e-09] [ 3.02231771e-09 5.10368623e-09 4.47214081e-09] [-9.27585984e-10 -1.54217149e-10 -2.13087369e-09] [-2.19041920e-09 4.98198065e-10 -1.17783620e-09] [-1.82606190e-09 -2.82418853e-09 -1.97162213e-09] [-4.33392741e-09 -1.73203297e-09 -1.96278000e-09] [-2.52622600e-09 -2.14265262e-10 6.15810708e-10] [ 2.08355915e-09 -1.01235072e-08 -2.77063021e-09] [-1.22095139e-09 1.32162207e-08 -1.14054692e-09] [ 1.06671668e-09 -4.32827066e-10 1.63001071e-10] [ 9.94822134e-10 8.76714684e-11 1.82969700e-09] [ 1.94679498e-09 -1.04538166e-09 5.12919828e-10] [-1.61754011e-09 2.08429960e-09 -2.59624808e-10] [ 1.58438328e-09 -2.56099358e-09 2.05301952e-09] [ 1.74260319e-09 9.47130699e-12 9.75241000e-10] [ 3.41463697e-09 -3.73075665e-09 -3.52134053e-09] [-3.75796737e-09 3.65552983e-09 8.11528468e-09] [ 7.24034316e-11 -7.15690594e-11 1.09456260e-08] [ 7.19035595e-11 5.11722383e-10 -2.48674169e-10] [-3.07075276e-09 -2.16426174e-09 -3.19940155e-09] [ 4.15756084e-09 1.14785561e-09 -1.22721582e-09] [ 1.48847456e-10 5.04024841e-10 -1.20519360e-09] [-4.79725492e-10 -2.99205795e-09 -1.14792465e-09] [-3.69144336e-09 1.25452513e-09 -2.77363680e-09] [-4.76267952e-10 1.39177750e-09 -4.19295050e-09] [-3.38844546e-09 2.78359709e-09 -4.63931764e-09] [ 4.03437528e-09 1.87704582e-10 -8.83627563e-09] [-4.81305618e-09 9.55520888e-11 1.12907753e-09] [ 1.76001519e-10 5.68299919e-09 5.09566569e-09]] stress = [-6.86923882e-11 -5.35282450e-11 -7.34790520e-11 2.68422357e-11 4.70797885e-11 -8.33819310e-11] energy per atom = -24.097176202769898 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0