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 16:42:37 -335.910317 9.514685 BFGS: 1 16:42:38 -337.756643 9.515316 BFGS: 2 16:42:38 -339.526494 9.509432 BFGS: 3 16:42:38 -341.242245 9.500395 BFGS: 4 16:42:39 -342.915523 9.487410 BFGS: 5 16:42:39 -344.554183 9.471835 BFGS: 6 16:42:40 -346.163367 9.454040 BFGS: 7 16:42:41 -347.746476 9.435031 BFGS: 8 16:42:41 -349.306642 9.414923 BFGS: 9 16:42:42 -350.845833 9.392728 BFGS: 10 16:42:43 -352.366550 9.369206 BFGS: 11 16:42:44 -353.870697 9.344571 BFGS: 12 16:42:44 -355.360101 9.319167 BFGS: 13 16:42:45 -356.836255 9.292606 BFGS: 14 16:42:45 -358.300440 9.265070 BFGS: 15 16:42:46 -359.753468 9.236661 BFGS: 16 16:42:46 -361.196104 9.207266 BFGS: 17 16:42:47 -362.629044 9.177321 BFGS: 18 16:42:48 -364.052425 9.147744 BFGS: 19 16:42:48 -365.466006 9.116309 BFGS: 20 16:42:49 -366.869716 9.085053 BFGS: 21 16:42:50 -368.263445 9.052757 BFGS: 22 16:42:50 -369.646505 9.019969 BFGS: 23 16:42:51 -371.018819 8.986768 BFGS: 24 16:42:52 -372.380319 8.953139 BFGS: 25 16:42:52 -373.731197 8.919278 BFGS: 26 16:42:53 -375.071669 8.885204 BFGS: 27 16:42:53 -376.402748 8.850990 BFGS: 28 16:42:54 -377.724940 8.816480 BFGS: 29 16:42:54 -379.038878 8.781073 BFGS: 30 16:42:55 -380.345355 8.745358 BFGS: 31 16:42:55 -381.645116 8.710220 BFGS: 32 16:42:56 -382.938611 8.673813 BFGS: 33 16:42:56 -384.226434 8.636648 BFGS: 34 16:42:57 -385.509241 8.600263 BFGS: 35 16:42:57 -386.787137 8.562474 BFGS: 36 16:42:58 -388.060638 8.523075 BFGS: 37 16:42:58 -389.330352 8.483042 BFGS: 38 16:42:59 -390.596495 8.441844 BFGS: 39 16:43:00 -391.859201 8.399659 BFGS: 40 16:43:00 -393.118708 8.356700 BFGS: 41 16:43:01 -394.375255 8.312989 BFGS: 42 16:43:01 -395.629167 8.267352 BFGS: 43 16:43:02 -396.880436 8.220147 BFGS: 44 16:43:02 -398.129436 8.172559 BFGS: 45 16:43:02 -399.376148 8.122811 BFGS: 46 16:43:03 -400.620984 8.072386 BFGS: 47 16:43:03 -401.864036 8.020127 BFGS: 48 16:43:04 -403.105799 7.965411 BFGS: 49 16:43:04 -404.346409 7.909601 BFGS: 50 16:43:05 -405.586010 7.851986 BFGS: 51 16:43:05 -406.824915 7.793136 BFGS: 52 16:43:06 -408.062928 7.732263 BFGS: 53 16:43:06 -409.300340 7.668914 BFGS: 54 16:43:07 -410.537311 7.603824 BFGS: 55 16:43:07 -411.774273 7.537926 BFGS: 56 16:43:07 -413.011264 7.469071 BFGS: 57 16:43:08 -414.248385 7.398352 BFGS: 58 16:43:08 -415.485842 7.326029 BFGS: 59 16:43:08 -416.723676 7.252148 BFGS: 60 16:43:08 -417.962076 7.175336 BFGS: 61 16:43:08 -419.201539 7.098029 BFGS: 62 16:43:08 -420.440489 7.020561 BFGS: 63 16:43:08 -421.678984 6.941506 BFGS: 64 16:43:09 -422.917577 6.860388 BFGS: 65 16:43:09 -424.156892 6.778299 BFGS: 66 16:43:10 -425.397649 6.696123 BFGS: 67 16:43:11 -426.640362 6.624713 BFGS: 68 16:43:12 -427.884948 6.561102 BFGS: 69 16:43:12 -429.131367 6.495642 BFGS: 70 16:43:13 -430.378935 6.429482 BFGS: 71 16:43:13 -431.627217 6.362350 BFGS: 72 16:43:14 -432.875497 6.293051 BFGS: 73 16:43:14 -434.123716 6.223034 BFGS: 74 16:43:15 -435.371782 6.151112 BFGS: 75 16:43:15 -436.619802 6.075903 BFGS: 76 16:43:15 -437.867284 6.000552 BFGS: 77 16:43:16 -439.113755 5.943447 BFGS: 78 16:43:16 -440.358789 5.894859 BFGS: 79 16:43:16 -441.602723 5.845484 BFGS: 80 16:43:17 -442.844859 5.797519 BFGS: 81 16:43:17 -444.085376 5.746604 BFGS: 82 16:43:17 -445.322037 5.697029 BFGS: 83 16:43:18 -446.555851 5.644388 BFGS: 84 16:43:18 -447.785134 5.593413 BFGS: 85 16:43:18 -449.010856 5.539121 BFGS: 86 16:43:18 -450.232962 5.483492 BFGS: 87 16:43:18 -451.450451 5.426524 BFGS: 88 16:43:18 -452.665475 5.789361 BFGS: 89 16:43:18 -453.875345 6.110344 BFGS: 90 16:43:19 -455.084434 6.576764 BFGS: 91 16:43:19 -456.288030 6.862464 BFGS: 92 16:43:19 -457.491957 7.381360 BFGS: 93 16:43:19 -458.691558 7.639654 BFGS: 94 16:43:19 -459.891803 8.175623 BFGS: 95 16:43:19 -461.089260 8.465228 BFGS: 96 16:43:19 -462.286503 8.949174 BFGS: 97 16:43:19 -463.482617 9.295249 BFGS: 98 16:43:20 -464.678268 9.722866 BFGS: 99 16:43:20 -465.873495 10.103117 BFGS: 100 16:43:20 -467.068006 10.483587 BFGS: 101 16:43:20 -468.262239 10.872149 BFGS: 102 16:43:20 -469.456344 11.222002 BFGS: 103 16:43:20 -470.650443 11.603409 BFGS: 104 16:43:20 -471.844853 11.919986 BFGS: 105 16:43:20 -473.039685 12.300287 BFGS: 106 16:43:20 -474.234326 12.563225 BFGS: 107 16:43:20 -475.430078 12.933295 BFGS: 108 16:43:20 -476.625715 13.184890 BFGS: 109 16:43:20 -477.822295 13.493249 BFGS: 110 16:43:20 -479.018700 13.738195 BFGS: 111 16:43:20 -480.215299 14.001866 BFGS: 112 16:43:20 -481.411348 14.217567 BFGS: 113 16:43:20 -482.607184 14.435848 BFGS: 114 16:43:20 -483.802599 14.618365 BFGS: 115 16:43:21 -484.996841 14.782128 BFGS: 116 16:43:21 -486.190872 14.937433 BFGS: 117 16:43:21 -487.383309 15.035292 BFGS: 118 16:43:21 -488.575912 15.181097 BFGS: 119 16:43:21 -489.766911 15.183960 BFGS: 120 16:43:21 -490.958752 15.396883 BFGS: 121 16:43:22 -492.148818 15.214313 BFGS: 122 16:43:22 -493.340269 15.481792 BFGS: 123 16:43:23 -494.530558 15.330098 BFGS: 124 16:43:23 -495.722696 15.757226 BFGS: 125 16:43:24 -496.914667 16.166011 BFGS: 126 16:43:24 -498.108682 16.666058 BFGS: 127 16:43:24 -499.303478 17.109761 BFGS: 128 16:43:25 -500.499305 17.559128 BFGS: 129 16:43:25 -501.696754 18.057430 BFGS: 130 16:43:26 -502.894555 18.489907 BFGS: 131 16:43:27 -504.093137 18.974277 BFGS: 132 16:43:27 -505.292379 19.435983 BFGS: 133 16:43:28 -506.491112 19.879037 BFGS: 134 16:43:28 -507.690374 20.364610 BFGS: 135 16:43:29 -508.888650 20.790861 BFGS: 136 16:43:29 -510.086080 21.251983 BFGS: 137 16:43:29 -511.283344 21.702276 BFGS: 138 16:43:29 -512.479324 22.117811 BFGS: 139 16:43:30 -513.674739 22.582979 BFGS: 140 16:43:31 -514.868580 22.973049 BFGS: 141 16:43:31 -516.061189 23.412705 BFGS: 142 16:43:31 -517.251969 23.796288 BFGS: 143 16:43:32 -518.441388 24.201825 BFGS: 144 16:43:33 -519.628771 24.585967 BFGS: 145 16:43:33 -520.814389 24.950054 BFGS: 146 16:43:33 -521.998708 25.337037 BFGS: 147 16:43:33 -523.181270 25.660806 BFGS: 148 16:43:34 -524.362557 26.035108 BFGS: 149 16:43:34 -525.542823 26.336732 BFGS: 150 16:43:35 -526.722193 26.675295 BFGS: 151 16:43:35 -527.900719 26.978720 BFGS: 152 16:43:36 -529.079272 27.267809 BFGS: 153 16:43:36 -530.257022 27.559275 BFGS: 154 16:43:37 -531.435069 27.824645 BFGS: 155 16:43:37 -532.612430 28.071174 BFGS: 156 16:43:38 -533.789654 28.333510 BFGS: 157 16:43:39 -534.965767 28.527682 BFGS: 158 16:43:39 -536.141945 28.772355 BFGS: 159 16:43:40 -537.317199 28.939519 BFGS: 160 16:43:40 -538.492596 29.134394 BFGS: 161 16:43:40 -539.666782 29.303159 BFGS: 162 16:43:40 -540.841475 29.437090 BFGS: 163 16:43:40 -542.016138 29.592163 BFGS: 164 16:43:41 -543.191218 29.705762 BFGS: 165 16:43:41 -544.366463 29.814812 BFGS: 166 16:43:42 -545.541555 29.919928 BFGS: 167 16:43:42 -546.716494 29.985921 BFGS: 168 16:43:42 -547.891014 30.080281 BFGS: 169 16:43:42 -549.064959 30.169183 BFGS: 170 16:43:43 -550.238272 30.875056 BFGS: 171 16:43:43 -551.410407 31.632334 BFGS: 172 16:43:43 -552.581730 32.401007 BFGS: 173 16:43:43 -553.751509 33.125542 BFGS: 174 16:43:43 -554.920037 33.886206 BFGS: 175 16:43:43 -556.087103 34.669312 BFGS: 176 16:43:44 -557.253214 35.359569 BFGS: 177 16:43:44 -558.418586 36.192558 BFGS: 178 16:43:44 -559.583201 36.887436 BFGS: 179 16:43:44 -560.747940 37.648696 BFGS: 180 16:43:45 -561.912288 38.417072 BFGS: 181 16:43:45 -563.076867 39.118915 BFGS: 182 16:43:46 -564.242135 39.864040 BFGS: 183 16:43:46 -565.407309 40.570313 BFGS: 184 16:43:47 -566.572658 41.258743 BFGS: 185 16:43:47 -567.738341 41.964768 BFGS: 186 16:43:47 -568.903430 42.604518 BFGS: 187 16:43:48 -570.068966 43.292511 BFGS: 188 16:43:48 -571.233209 43.874592 BFGS: 189 16:43:49 -572.397407 44.526272 BFGS: 190 16:43:50 -573.560392 45.081522 BFGS: 191 16:43:50 -574.722713 45.663913 BFGS: 192 16:43:51 -575.884204 46.201386 BFGS: 193 16:43:51 -577.044171 46.675740 BFGS: 194 16:43:52 -578.203866 47.227647 BFGS: 195 16:43:52 -579.360716 47.920912 BFGS: 196 16:43:53 -580.516914 48.976910 BFGS: 197 16:43:53 -581.671804 50.212450 BFGS: 198 16:43:53 -582.823688 51.320488 BFGS: 199 16:43:54 -583.977181 52.443796 BFGS: 200 16:43:54 -585.127945 53.610396 BFGS: 201 16:43:55 -586.278814 54.671109 BFGS: 202 16:43:55 -587.431039 55.836841 BFGS: 203 16:43:55 -588.584406 56.844077 BFGS: 204 16:43:56 -589.737642 58.021547 BFGS: 205 16:43:56 -590.892994 58.997553 BFGS: 206 16:43:56 -592.046217 60.096542 BFGS: 207 16:43:57 -593.202620 61.121666 BFGS: 208 16:43:57 -594.358571 62.138727 BFGS: 209 16:43:58 -595.517178 63.171835 BFGS: 210 16:43:58 -596.675993 64.122745 BFGS: 211 16:43:58 -597.837940 65.179627 BFGS: 212 16:43:59 -599.002243 66.087443 BFGS: 213 16:43:59 -600.169107 67.061994 BFGS: 214 16:44:00 -601.340493 68.017225 BFGS: 215 16:44:00 -602.514573 68.909498 BFGS: 216 16:44:01 -603.691327 69.809086 BFGS: 217 16:44:01 -604.869976 70.702632 BFGS: 218 16:44:02 -606.049274 71.465831 BFGS: 219 16:44:02 -607.228862 72.373458 BFGS: 220 16:44:03 -608.407997 73.060094 BFGS: 221 16:44:04 -609.585659 73.809724 BFGS: 222 16:44:04 -610.763601 74.542434 BFGS: 223 16:44:04 -611.940093 75.137118 BFGS: 224 16:44:05 -613.115172 75.797326 BFGS: 225 16:44:05 -614.287111 76.319803 BFGS: 226 16:44:06 -615.457305 76.860252 BFGS: 227 16:44:06 -616.625341 77.259280 BFGS: 228 16:44:07 -617.791478 77.707350 BFGS: 229 16:44:07 -618.958333 77.987344 BFGS: 230 16:44:08 -620.123754 78.263834 BFGS: 231 16:44:08 -621.290047 78.436244 BFGS: 232 16:44:09 -622.457437 78.589681 BFGS: 233 16:44:09 -623.623589 78.558099 BFGS: 234 16:44:10 -624.791063 78.615065 BFGS: 235 16:44:10 -625.959807 78.405069 BFGS: 236 16:44:11 -627.127161 78.291774 BFGS: 237 16:44:11 -628.298624 77.975505 BFGS: 238 16:44:12 -629.467319 77.655156 BFGS: 239 16:44:12 -630.634959 77.245375 BFGS: 240 16:44:12 -631.805546 76.739312 BFGS: 241 16:44:13 -632.977959 76.193310 BFGS: 242 16:44:13 -634.152536 75.565580 BFGS: 243 16:44:13 -635.333130 74.918352 BFGS: 244 16:44:14 -636.510499 75.151297 BFGS: 245 16:44:14 -637.686448 75.898832 BFGS: 246 16:44:15 -638.864507 76.571355 BFGS: 247 16:44:16 -640.042712 77.104624 BFGS: 248 16:44:16 -641.225180 77.629497 BFGS: 249 16:44:17 -642.412737 78.289244 BFGS: 250 16:44:17 -643.603997 78.540093 BFGS: 251 16:44:18 -644.805700 79.012854 BFGS: 252 16:44:18 -646.014042 79.538373 BFGS: 253 16:44:19 -647.226248 79.598207 BFGS: 254 16:44:19 -648.447434 79.897826 BFGS: 255 16:44:20 -649.664743 80.334707 BFGS: 256 16:44:20 -650.882790 80.044998 BFGS: 257 16:44:21 -652.099664 80.464419 BFGS: 258 16:44:21 -653.311330 80.165555 BFGS: 259 16:44:22 -654.523656 80.222040 BFGS: 260 16:44:23 -655.727873 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601 16:45:54 -1107.115063 4.370714 BFGS: 602 16:45:54 -1107.138782 4.251618 BFGS: 603 16:45:54 -1107.166393 4.394569 BFGS: 604 16:45:54 -1107.195681 4.298243 BFGS: 605 16:45:55 -1107.226520 4.321454 BFGS: 606 16:45:55 -1107.256706 4.255895 BFGS: 607 16:45:55 -1107.283627 4.233967 BFGS: 608 16:45:55 -1107.309383 4.200387 BFGS: 609 16:45:55 -1107.334820 4.188440 BFGS: 610 16:45:55 -1107.360477 4.182791 BFGS: 611 16:45:55 -1107.386207 4.197717 BFGS: 612 16:45:55 -1107.412049 4.218930 BFGS: 613 16:45:55 -1107.437604 4.253763 BFGS: 614 16:45:55 -1107.463192 4.284667 BFGS: 615 16:45:55 -1107.488550 4.313526 BFGS: 616 16:45:55 -1107.512823 4.323952 BFGS: 617 16:45:55 -1107.536949 4.310884 BFGS: 618 16:45:55 -1107.561282 4.281419 BFGS: 619 16:45:55 -1107.586266 4.221600 BFGS: 620 16:45:55 -1107.611738 4.157985 BFGS: 621 16:45:55 -1107.637708 4.068380 BFGS: 622 16:45:55 -1107.663804 3.984875 BFGS: 623 16:45:55 -1107.689908 3.883928 BFGS: 624 16:45:56 -1107.715642 3.793334 BFGS: 625 16:45:56 -1107.740791 3.691224 BFGS: 626 16:45:56 -1107.765042 3.601925 BFGS: 627 16:45:56 -1107.788256 3.504550 BFGS: 628 16:45:56 -1107.810243 3.420299 BFGS: 629 16:45:56 -1107.830791 3.332141 BFGS: 630 16:45:56 -1107.849808 3.255623 BFGS: 631 16:45:56 -1107.867462 3.176296 BFGS: 632 16:45:56 -1107.884048 3.109905 BFGS: 633 16:45:56 -1107.899760 3.038779 BFGS: 634 16:45:56 -1107.914999 2.978371 BFGS: 635 16:45:56 -1107.930032 2.912195 BFGS: 636 16:45:56 -1107.945108 2.855936 BFGS: 637 16:45:56 -1107.960465 2.791432 BFGS: 638 16:45:56 -1107.976219 2.737652 BFGS: 639 16:45:56 -1107.992415 2.675110 BFGS: 640 16:45:56 -1108.008999 2.626619 BFGS: 641 16:45:56 -1108.025604 2.600203 BFGS: 642 16:45:57 -1108.041953 2.555630 BFGS: 643 16:45:57 -1108.057845 2.488876 BFGS: 644 16:45:57 -1108.073108 2.418854 BFGS: 645 16:45:57 -1108.088010 2.317171 BFGS: 646 16:45:57 -1108.098475 2.331554 BFGS: 647 16:45:57 -1108.112512 2.185074 BFGS: 648 16:45:57 -1108.120875 2.194889 BFGS: 649 16:45:57 -1108.128205 2.153095 BFGS: 650 16:45:57 -1108.135413 2.052818 BFGS: 651 16:45:57 -1108.141062 2.041877 BFGS: 652 16:45:57 -1108.145920 2.008346 BFGS: 653 16:45:57 -1108.150744 1.949746 BFGS: 654 16:45:57 -1108.155534 1.883851 BFGS: 655 16:45:57 -1108.161138 1.916948 BFGS: 656 16:45:57 -1108.165271 1.923980 BFGS: 657 16:45:57 -1108.168898 1.924957 BFGS: 658 16:45:57 -1108.173335 1.848110 BFGS: 659 16:45:57 -1108.179919 1.788482 BFGS: 660 16:45:57 -1108.185649 1.741673 BFGS: 661 16:45:57 -1108.190321 1.680913 BFGS: 662 16:45:58 -1108.194944 1.686520 BFGS: 663 16:45:58 -1108.199899 1.687271 BFGS: 664 16:45:58 -1108.205646 1.690941 BFGS: 665 16:45:58 -1108.212794 1.682571 BFGS: 666 16:45:58 -1108.221729 1.657279 BFGS: 667 16:45:58 -1108.229524 1.625674 BFGS: 668 16:45:58 -1108.239124 1.571282 BFGS: 669 16:45:58 -1108.246932 1.551795 BFGS: 670 16:45:58 -1108.256093 1.531764 BFGS: 671 16:45:58 -1108.266640 1.572104 BFGS: 672 16:45:58 -1108.272907 1.594581 BFGS: 673 16:45:58 -1108.278107 1.625889 BFGS: 674 16:45:58 -1108.282899 1.651044 BFGS: 675 16:45:58 -1108.287318 1.679211 BFGS: 676 16:45:58 -1108.291515 1.703883 BFGS: 677 16:45:58 -1108.294787 1.711671 BFGS: 678 16:45:58 -1108.297924 1.698037 BFGS: 679 16:45:59 -1108.301204 1.656675 BFGS: 680 16:45:59 -1108.303635 1.619300 BFGS: 681 16:46:00 -1108.306289 1.574132 BFGS: 682 16:46:00 -1108.309833 1.536740 BFGS: 683 16:46:00 -1108.314258 1.499378 BFGS: 684 16:46:01 -1108.317639 1.490914 BFGS: 685 16:46:01 -1108.321027 1.485472 BFGS: 686 16:46:01 -1108.324151 1.477840 BFGS: 687 16:46:01 -1108.326346 1.460130 BFGS: 688 16:46:01 -1108.328651 1.434794 BFGS: 689 16:46:01 -1108.329948 1.414007 BFGS: 690 16:46:01 -1108.330984 1.405116 BFGS: 691 16:46:02 -1108.331946 1.401028 BFGS: 692 16:46:02 -1108.332908 1.407535 BFGS: 693 16:46:02 -1108.333780 1.410859 BFGS: 694 16:46:03 -1108.334663 1.408704 BFGS: 695 16:46:03 -1108.335638 1.390735 BFGS: 696 16:46:04 -1108.336674 1.353865 BFGS: 697 16:46:04 -1108.337718 1.304579 BFGS: 698 16:46:04 -1108.338984 1.241051 BFGS: 699 16:46:04 -1108.340760 1.170044 BFGS: 700 16:46:04 -1108.343411 1.103502 BFGS: 701 16:46:05 -1108.347178 0.999296 BFGS: 702 16:46:05 -1108.352022 0.919834 BFGS: 703 16:46:05 -1108.358286 0.896624 BFGS: 704 16:46:05 -1108.366501 0.916528 BFGS: 705 16:46:06 -1108.375853 0.928742 BFGS: 706 16:46:06 -1108.384747 0.930123 BFGS: 707 16:46:07 -1108.392048 0.910726 BFGS: 708 16:46:07 -1108.398841 0.882884 BFGS: 709 16:46:07 -1108.405528 0.847558 BFGS: 710 16:46:08 -1108.412189 0.805669 BFGS: 711 16:46:08 -1108.418939 0.758462 BFGS: 712 16:46:08 -1108.425734 0.705150 BFGS: 713 16:46:09 -1108.432498 0.645064 BFGS: 714 16:46:09 -1108.439168 0.577374 BFGS: 715 16:46:10 -1108.445674 0.498578 BFGS: 716 16:46:10 -1108.451516 0.415499 BFGS: 717 16:46:10 -1108.456749 0.317809 BFGS: 718 16:46:10 -1108.460492 0.290346 BFGS: 719 16:46:11 -1108.462639 0.261846 BFGS: 720 16:46:12 -1108.464015 0.299799 BFGS: 721 16:46:12 -1108.464473 0.315079 BFGS: 722 16:46:12 -1108.464801 0.313549 BFGS: 723 16:46:13 -1108.465043 0.298252 BFGS: 724 16:46:13 -1108.465178 0.279523 BFGS: 725 16:46:13 -1108.465253 0.266775 BFGS: 726 16:46:14 -1108.465328 0.254896 BFGS: 727 16:46:14 -1108.465420 0.245728 BFGS: 728 16:46:14 -1108.465515 0.240886 BFGS: 729 16:46:15 -1108.465593 0.244152 BFGS: 730 16:46:15 -1108.465651 0.249181 BFGS: 731 16:46:16 -1108.465694 0.254476 BFGS: 732 16:46:16 -1108.465728 0.255715 BFGS: 733 16:46:17 -1108.465757 0.255983 BFGS: 734 16:46:17 -1108.465787 0.253484 BFGS: 735 16:46:18 -1108.465821 0.252098 BFGS: 736 16:46:18 -1108.465866 0.248934 BFGS: 737 16:46:19 -1108.465927 0.246847 BFGS: 738 16:46:19 -1108.466020 0.241377 BFGS: 739 16:46:19 -1108.466168 0.233701 BFGS: 740 16:46:20 -1108.466390 0.218907 BFGS: 741 16:46:20 -1108.466684 0.199753 BFGS: 742 16:46:21 -1108.467023 0.176467 BFGS: 743 16:46:21 -1108.467393 0.156042 BFGS: 744 16:46:21 -1108.467809 0.140473 BFGS: 745 16:46:21 -1108.468261 0.132229 BFGS: 746 16:46:22 -1108.468724 0.123112 BFGS: 747 16:46:22 -1108.469148 0.105100 BFGS: 748 16:46:22 -1108.469518 0.079273 BFGS: 749 16:46:22 -1108.469804 0.059083 BFGS: 750 16:46:22 -1108.469970 0.045278 BFGS: 751 16:46:22 -1108.470039 0.028835 BFGS: 752 16:46:22 -1108.470069 0.019450 BFGS: 753 16:46:22 -1108.470087 0.011262 BFGS: 754 16:46:23 -1108.470096 0.008870 BFGS: 755 16:46:23 -1108.470100 0.005946 BFGS: 756 16:46:23 -1108.470102 0.004792 BFGS: 757 16:46:24 -1108.470103 0.003828 BFGS: 758 16:46:24 -1108.470104 0.003272 BFGS: 759 16:46:24 -1108.470105 0.002275 BFGS: 760 16:46:25 -1108.470105 0.001951 BFGS: 761 16:46:25 -1108.470105 0.001309 BFGS: 762 16:46:26 -1108.470105 0.000905 BFGS: 763 16:46:26 -1108.470105 0.000558 BFGS: 764 16:46:27 -1108.470105 0.000342 BFGS: 765 16:46:27 -1108.470105 0.000286 BFGS: 766 16:46:28 -1108.470105 0.000237 BFGS: 767 16:46:28 -1108.470105 0.000175 BFGS: 768 16:46:28 -1108.470105 0.000138 BFGS: 769 16:46:29 -1108.470105 0.000084 BFGS: 770 16:46:29 -1108.470105 0.000049 BFGS: 771 16:46:30 -1108.470105 0.000033 BFGS: 772 16:46:30 -1108.470105 0.000021 BFGS: 773 16:46:30 -1108.470105 0.000014 BFGS: 774 16:46:30 -1108.470105 0.000009 BFGS: 775 16:46:30 -1108.470105 0.000005 BFGS: 776 16:46:30 -1108.470105 0.000003 BFGS: 777 16:46:30 -1108.470105 0.000003 BFGS: 778 16:46:30 -1108.470105 0.000002 BFGS: 779 16:46:31 -1108.470105 0.000001 BFGS: 780 16:46:31 -1108.470105 0.000001 BFGS: 781 16:46:31 -1108.470105 0.000001 BFGS: 782 16:46:31 -1108.470105 0.000001 BFGS: 783 16:46:31 -1108.470105 0.000001 BFGS: 784 16:46:31 -1108.470105 0.000001 BFGS: 785 16:46:31 -1108.470105 0.000001 BFGS: 786 16:46:31 -1108.470105 0.000000 BFGS: 787 16:46:31 -1108.470105 0.000000 BFGS: 788 16:46:31 -1108.470105 0.000000 BFGS: 789 16:46:31 -1108.470105 0.000000 BFGS: 790 16:46:31 -1108.470105 0.000000 BFGS: 791 16:46:31 -1108.470105 0.000000 BFGS: 792 16:46:32 -1108.470105 0.000000 BFGS: 793 16:46:32 -1108.470105 0.000000 BFGS: 794 16:46:32 -1108.470105 0.000000 BFGS: 795 16:46:32 -1108.470105 0.000000 BFGS: 796 16:46:32 -1108.470105 0.000000 BFGS: 797 16:46:32 -1108.470105 0.000000 BFGS: 798 16:46:32 -1108.470105 0.000000 BFGS: 799 16:46:32 -1108.470105 0.000000 BFGS: 800 16:46:32 -1108.470105 0.000000 BFGS: 801 16:46:32 -1108.470105 0.000000 BFGS: 802 16:46:32 -1108.470105 0.000000 BFGS: 803 16:46:32 -1108.470105 0.000000 BFGS: 804 16:46:32 -1108.470105 0.000000 BFGS: 805 16:46:32 -1108.470105 0.000000 BFGS: 806 16:46:32 -1108.470105 0.000000 BFGS: 807 16:46:32 -1108.470105 0.000000 BFGS: 808 16:46:32 -1108.470105 0.000000 BFGS: 809 16:46:32 -1108.470105 0.000000 BFGS: 810 16:46:33 -1108.470105 0.000000 BFGS: 811 16:46:33 -1108.470105 0.000000 BFGS: 812 16:46:33 -1108.470105 0.000000 BFGS: 813 16:46:33 -1108.470105 0.000000 BFGS: 814 16:46:33 -1108.470105 0.000000 BFGS: 815 16:46:33 -1108.470105 0.000000 BFGS: 816 16:46:33 -1108.470105 0.000000 BFGS: 817 16:46:33 -1108.470105 0.000000 BFGS: 818 16:46:33 -1108.470105 0.000000 BFGS: 819 16:46:33 -1108.470105 0.000000 BFGS: 820 16:46:33 -1108.470105 0.000000 BFGS: 821 16:46:33 -1108.470105 0.000000 BFGS: 822 16:46:33 -1108.470105 0.000000 BFGS: 823 16:46:33 -1108.470105 0.000000 BFGS: 824 16:46:33 -1108.470105 0.000000 BFGS: 825 16:46:33 -1108.470105 0.000000 BFGS: 826 16:46:33 -1108.470105 0.000000 BFGS: 827 16:46:33 -1108.470105 0.000000 Minimization converged after 827 steps. Maximum force component: 1.3273866304730498e-08 eV/Angstrom Maximum stress component: 8.36772878345885e-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([[7.4474619989371655, -0.2906826976121312, -0.3297239463853173], [-0.011789892535967551, 6.926191683509507, -0.1382426416582803], [-0.7585398298417689, -1.6335974494319396, 7.0223931954065995]]) forces = [[ 4.67968384e-09 -3.70854328e-09 -1.12127310e-10] [ 2.54468823e-09 -3.84609889e-09 3.31307190e-09] [-5.55096497e-09 -4.11719810e-09 1.05514206e-09] [-1.07433752e-11 3.72342189e-09 2.04393558e-09] [ 2.84319730e-09 -1.05930311e-09 1.93407278e-09] [ 2.58578262e-09 5.04886158e-10 2.06503018e-09] [-4.51786539e-09 -8.42511852e-09 -3.44154354e-09] [ 3.13853482e-09 -2.21032407e-09 -1.89835306e-10] [-2.46267139e-10 3.12761598e-09 3.73978748e-10] [ 1.64798858e-09 6.01256961e-10 2.34061328e-09] [-8.19033012e-09 -4.94697349e-10 3.54698165e-11] [ 7.12380947e-09 8.60921726e-10 -3.39999115e-09] [ 6.41425924e-09 -2.99808102e-09 -8.08246417e-11] [-1.74328394e-09 -1.54565997e-09 3.22003057e-10] [-2.54800310e-09 4.76990359e-09 -5.56178467e-11] [-3.19181778e-09 -4.73095544e-10 -1.14811269e-09] [ 1.13319178e-09 2.22623515e-09 1.76781029e-10] [ 3.70651682e-09 2.88076643e-09 1.35711407e-09] [ 3.03655118e-09 5.13679036e-09 4.51005783e-09] [-9.31879839e-10 -1.50014806e-10 -2.15715578e-09] [-2.20856331e-09 5.04570747e-10 -1.19076976e-09] [-1.84889221e-09 -2.84184106e-09 -1.96709250e-09] [-4.34702351e-09 -1.74750439e-09 -1.97876650e-09] [-2.54840153e-09 -2.10101446e-10 6.19496184e-10] [ 2.07512781e-09 -1.01726771e-08 -2.78001582e-09] [-1.22545451e-09 1.32738663e-08 -1.11966549e-09] [ 1.06795535e-09 -4.48117564e-10 1.72574406e-10] [ 9.87667368e-10 8.36549504e-11 1.80038576e-09] [ 1.94130812e-09 -1.04965421e-09 5.02370389e-10] [-1.62088690e-09 2.09482536e-09 -2.74180763e-10] [ 1.60469086e-09 -2.57983552e-09 2.05012839e-09] [ 1.75068663e-09 2.74872390e-11 9.77615445e-10] [ 3.42935581e-09 -3.74710506e-09 -3.55332767e-09] [-3.77693471e-09 3.64583836e-09 8.16430739e-09] [ 7.05941393e-11 -7.20802768e-11 1.09864534e-08] [ 6.89235249e-11 5.18670084e-10 -2.59016787e-10] [-3.07578801e-09 -2.18140161e-09 -3.22897858e-09] [ 4.18021942e-09 1.15477365e-09 -1.23929802e-09] [ 1.42091663e-10 5.05038861e-10 -1.21997849e-09] [-4.61224402e-10 -3.01603852e-09 -1.15748626e-09] [-3.67829944e-09 1.26368993e-09 -2.75844376e-09] [-4.78040372e-10 1.38136208e-09 -4.20604721e-09] [-3.40375541e-09 2.80334917e-09 -4.65609870e-09] [ 4.07446599e-09 1.89162070e-10 -8.90383375e-09] [-4.81994922e-09 1.04488563e-10 1.15000754e-09] [ 1.77069696e-10 5.71192613e-09 5.12755587e-09]] stress = [-6.92449153e-11 -5.44658150e-11 -7.44082537e-11 2.69951369e-11 4.70856832e-11 -8.36772878e-11] energy per atom = -24.09717620276985 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0