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 18:17:51 -335.910317 9.5147 BFGS: 1 18:17:51 -337.756643 9.5153 BFGS: 2 18:17:51 -339.526494 9.5094 BFGS: 3 18:17:51 -341.242245 9.5004 BFGS: 4 18:17:51 -342.915523 9.4874 BFGS: 5 18:17:51 -344.554183 9.4718 BFGS: 6 18:17:52 -346.163367 9.4540 BFGS: 7 18:17:52 -347.746476 9.4350 BFGS: 8 18:17:52 -349.306642 9.4149 BFGS: 9 18:17:52 -350.845833 9.3927 BFGS: 10 18:17:52 -352.366550 9.3692 BFGS: 11 18:17:52 -353.870697 9.3446 BFGS: 12 18:17:52 -355.360101 9.3192 BFGS: 13 18:17:52 -356.836255 9.2926 BFGS: 14 18:17:52 -358.300440 9.2651 BFGS: 15 18:17:52 -359.753468 9.2367 BFGS: 16 18:17:52 -361.196104 9.2073 BFGS: 17 18:17:52 -362.629044 9.1773 BFGS: 18 18:17:52 -364.052425 9.1477 BFGS: 19 18:17:52 -365.466006 9.1163 BFGS: 20 18:17:52 -366.869716 9.0851 BFGS: 21 18:17:52 -368.263445 9.0528 BFGS: 22 18:17:52 -369.646505 9.0200 BFGS: 23 18:17:52 -371.018819 8.9868 BFGS: 24 18:17:52 -372.380319 8.9531 BFGS: 25 18:17:52 -373.731197 8.9193 BFGS: 26 18:17:52 -375.071669 8.8852 BFGS: 27 18:17:52 -376.402748 8.8510 BFGS: 28 18:17:52 -377.724940 8.8165 BFGS: 29 18:17:52 -379.038878 8.7811 BFGS: 30 18:17:52 -380.345355 8.7454 BFGS: 31 18:17:52 -381.645116 8.7102 BFGS: 32 18:17:52 -382.938611 8.6738 BFGS: 33 18:17:52 -384.226434 8.6366 BFGS: 34 18:17:52 -385.509241 8.6003 BFGS: 35 18:17:52 -386.787137 8.5625 BFGS: 36 18:17:53 -388.060638 8.5231 BFGS: 37 18:17:53 -389.330352 8.4830 BFGS: 38 18:17:53 -390.596495 8.4418 BFGS: 39 18:17:53 -391.859201 8.3997 BFGS: 40 18:17:53 -393.118708 8.3567 BFGS: 41 18:17:53 -394.375255 8.3130 BFGS: 42 18:17:53 -395.629167 8.2674 BFGS: 43 18:17:53 -396.880436 8.2201 BFGS: 44 18:17:53 -398.129436 8.1726 BFGS: 45 18:17:53 -399.376148 8.1228 BFGS: 46 18:17:53 -400.620984 8.0724 BFGS: 47 18:17:53 -401.864036 8.0201 BFGS: 48 18:17:53 -403.105799 7.9654 BFGS: 49 18:17:53 -404.346409 7.9096 BFGS: 50 18:17:53 -405.586010 7.8520 BFGS: 51 18:17:53 -406.824915 7.7931 BFGS: 52 18:17:53 -408.062928 7.7323 BFGS: 53 18:17:53 -409.300340 7.6689 BFGS: 54 18:17:53 -410.537311 7.6038 BFGS: 55 18:17:53 -411.774273 7.5379 BFGS: 56 18:17:53 -413.011264 7.4691 BFGS: 57 18:17:53 -414.248385 7.3984 BFGS: 58 18:17:53 -415.485842 7.3260 BFGS: 59 18:17:53 -416.723676 7.2521 BFGS: 60 18:17:53 -417.962076 7.1753 BFGS: 61 18:17:53 -419.201539 7.0980 BFGS: 62 18:17:53 -420.440489 7.0206 BFGS: 63 18:17:53 -421.678984 6.9415 BFGS: 64 18:17:53 -422.917577 6.8604 BFGS: 65 18:17:53 -424.156892 6.7783 BFGS: 66 18:17:53 -425.397649 6.6961 BFGS: 67 18:17:53 -426.640362 6.6247 BFGS: 68 18:17:53 -427.884948 6.5611 BFGS: 69 18:17:53 -429.131367 6.4956 BFGS: 70 18:17:53 -430.378935 6.4295 BFGS: 71 18:17:53 -431.627217 6.3623 BFGS: 72 18:17:53 -432.875497 6.2931 BFGS: 73 18:17:53 -434.123716 6.2230 BFGS: 74 18:17:53 -435.371782 6.1511 BFGS: 75 18:17:54 -436.619802 6.0759 BFGS: 76 18:17:54 -437.867284 6.0006 BFGS: 77 18:17:54 -439.113755 5.9434 BFGS: 78 18:17:54 -440.358789 5.8949 BFGS: 79 18:17:54 -441.602723 5.8455 BFGS: 80 18:17:54 -442.844859 5.7975 BFGS: 81 18:17:54 -444.085376 5.7466 BFGS: 82 18:17:54 -445.322037 5.6970 BFGS: 83 18:17:54 -446.555851 5.6444 BFGS: 84 18:17:54 -447.785134 5.5934 BFGS: 85 18:17:54 -449.010856 5.5391 BFGS: 86 18:17:54 -450.232962 5.4835 BFGS: 87 18:17:54 -451.450451 5.4265 BFGS: 88 18:17:54 -452.665475 5.7894 BFGS: 89 18:17:54 -453.875345 6.1103 BFGS: 90 18:17:54 -455.084434 6.5768 BFGS: 91 18:17:54 -456.288030 6.8625 BFGS: 92 18:17:54 -457.491957 7.3814 BFGS: 93 18:17:54 -458.691558 7.6397 BFGS: 94 18:17:54 -459.891803 8.1756 BFGS: 95 18:17:54 -461.089260 8.4652 BFGS: 96 18:17:54 -462.286503 8.9492 BFGS: 97 18:17:54 -463.482617 9.2952 BFGS: 98 18:17:54 -464.678268 9.7229 BFGS: 99 18:17:54 -465.873495 10.1031 BFGS: 100 18:17:54 -467.068006 10.4836 BFGS: 101 18:17:54 -468.262239 10.8721 BFGS: 102 18:17:54 -469.456344 11.2220 BFGS: 103 18:17:54 -470.650443 11.6034 BFGS: 104 18:17:54 -471.844853 11.9200 BFGS: 105 18:17:54 -473.039685 12.3003 BFGS: 106 18:17:54 -474.234326 12.5632 BFGS: 107 18:17:54 -475.430078 12.9333 BFGS: 108 18:17:54 -476.625715 13.1849 BFGS: 109 18:17:54 -477.822295 13.4932 BFGS: 110 18:17:54 -479.018700 13.7382 BFGS: 111 18:17:54 -480.215299 14.0019 BFGS: 112 18:17:55 -481.411348 14.2176 BFGS: 113 18:17:55 -482.607184 14.4358 BFGS: 114 18:17:55 -483.802599 14.6184 BFGS: 115 18:17:55 -484.996841 14.7821 BFGS: 116 18:17:55 -486.190872 14.9374 BFGS: 117 18:17:55 -487.383309 15.0353 BFGS: 118 18:17:55 -488.575912 15.1811 BFGS: 119 18:17:55 -489.766911 15.1840 BFGS: 120 18:17:55 -490.958752 15.3969 BFGS: 121 18:17:55 -492.148818 15.2143 BFGS: 122 18:17:55 -493.340269 15.4818 BFGS: 123 18:17:55 -494.530558 15.3301 BFGS: 124 18:17:55 -495.722696 15.7572 BFGS: 125 18:17:55 -496.914667 16.1660 BFGS: 126 18:17:55 -498.108682 16.6661 BFGS: 127 18:17:55 -499.303478 17.1098 BFGS: 128 18:17:55 -500.499305 17.5591 BFGS: 129 18:17:55 -501.696754 18.0574 BFGS: 130 18:17:55 -502.894555 18.4899 BFGS: 131 18:17:55 -504.093137 18.9743 BFGS: 132 18:17:55 -505.292379 19.4360 BFGS: 133 18:17:55 -506.491112 19.8790 BFGS: 134 18:17:55 -507.690374 20.3646 BFGS: 135 18:17:55 -508.888650 20.7909 BFGS: 136 18:17:55 -510.086080 21.2520 BFGS: 137 18:17:55 -511.283344 21.7023 BFGS: 138 18:17:55 -512.479324 22.1178 BFGS: 139 18:17:55 -513.674739 22.5830 BFGS: 140 18:17:55 -514.868580 22.9730 BFGS: 141 18:17:55 -516.061189 23.4127 BFGS: 142 18:17:55 -517.251969 23.7963 BFGS: 143 18:17:55 -518.441388 24.2018 BFGS: 144 18:17:55 -519.628771 24.5860 BFGS: 145 18:17:55 -520.814389 24.9501 BFGS: 146 18:17:56 -521.998708 25.3370 BFGS: 147 18:17:56 -523.181270 25.6608 BFGS: 148 18:17:56 -524.362557 26.0351 BFGS: 149 18:17:56 -525.542823 26.3367 BFGS: 150 18:17:56 -526.722193 26.6753 BFGS: 151 18:17:56 -527.900719 26.9787 BFGS: 152 18:17:56 -529.079272 27.2678 BFGS: 153 18:17:56 -530.257022 27.5593 BFGS: 154 18:17:56 -531.435069 27.8246 BFGS: 155 18:17:56 -532.612430 28.0712 BFGS: 156 18:17:56 -533.789654 28.3335 BFGS: 157 18:17:56 -534.965767 28.5277 BFGS: 158 18:17:56 -536.141945 28.7724 BFGS: 159 18:17:56 -537.317199 28.9395 BFGS: 160 18:17:56 -538.492596 29.1344 BFGS: 161 18:17:56 -539.666782 29.3032 BFGS: 162 18:17:56 -540.841475 29.4371 BFGS: 163 18:17:56 -542.016138 29.5922 BFGS: 164 18:17:56 -543.191218 29.7058 BFGS: 165 18:17:56 -544.366463 29.8148 BFGS: 166 18:17:56 -545.541555 29.9199 BFGS: 167 18:17:56 -546.716494 29.9859 BFGS: 168 18:17:56 -547.891014 30.0803 BFGS: 169 18:17:56 -549.064959 30.1692 BFGS: 170 18:17:56 -550.238272 30.8751 BFGS: 171 18:17:56 -551.410407 31.6323 BFGS: 172 18:17:56 -552.581730 32.4010 BFGS: 173 18:17:56 -553.751509 33.1255 BFGS: 174 18:17:56 -554.920037 33.8862 BFGS: 175 18:17:56 -556.087103 34.6693 BFGS: 176 18:17:56 -557.253214 35.3596 BFGS: 177 18:17:56 -558.418586 36.1926 BFGS: 178 18:17:56 -559.583201 36.8874 BFGS: 179 18:17:56 -560.747940 37.6487 BFGS: 180 18:17:56 -561.912288 38.4171 BFGS: 181 18:17:57 -563.076867 39.1189 BFGS: 182 18:17:57 -564.242135 39.8640 BFGS: 183 18:17:57 -565.407309 40.5703 BFGS: 184 18:17:57 -566.572658 41.2587 BFGS: 185 18:17:57 -567.738341 41.9648 BFGS: 186 18:17:57 -568.903430 42.6045 BFGS: 187 18:17:57 -570.068966 43.2925 BFGS: 188 18:17:57 -571.233209 43.8746 BFGS: 189 18:17:57 -572.397407 44.5263 BFGS: 190 18:17:57 -573.560392 45.0815 BFGS: 191 18:17:57 -574.722713 45.6639 BFGS: 192 18:17:57 -575.884204 46.2014 BFGS: 193 18:17:57 -577.044171 46.6757 BFGS: 194 18:17:57 -578.203866 47.2276 BFGS: 195 18:17:57 -579.360716 47.9209 BFGS: 196 18:17:57 -580.516914 48.9769 BFGS: 197 18:17:57 -581.671804 50.2124 BFGS: 198 18:17:57 -582.823688 51.3205 BFGS: 199 18:17:57 -583.977181 52.4438 BFGS: 200 18:17:57 -585.127945 53.6104 BFGS: 201 18:17:57 -586.278814 54.6711 BFGS: 202 18:17:57 -587.431039 55.8368 BFGS: 203 18:17:57 -588.584406 56.8441 BFGS: 204 18:17:57 -589.737642 58.0215 BFGS: 205 18:17:58 -590.892994 58.9976 BFGS: 206 18:17:58 -592.046217 60.0965 BFGS: 207 18:17:58 -593.202620 61.1217 BFGS: 208 18:17:58 -594.358571 62.1387 BFGS: 209 18:17:58 -595.517178 63.1718 BFGS: 210 18:17:58 -596.675993 64.1227 BFGS: 211 18:17:58 -597.837940 65.1796 BFGS: 212 18:17:58 -599.002243 66.0874 BFGS: 213 18:17:58 -600.169107 67.0620 BFGS: 214 18:17:58 -601.340493 68.0172 BFGS: 215 18:17:58 -602.514573 68.9095 BFGS: 216 18:17:58 -603.691327 69.8091 BFGS: 217 18:17:58 -604.869976 70.7026 BFGS: 218 18:17:58 -606.049274 71.4658 BFGS: 219 18:17:58 -607.228862 72.3735 BFGS: 220 18:17:58 -608.407997 73.0601 BFGS: 221 18:17:58 -609.585659 73.8097 BFGS: 222 18:17:58 -610.763601 74.5424 BFGS: 223 18:17:58 -611.940093 75.1371 BFGS: 224 18:17:58 -613.115172 75.7973 BFGS: 225 18:17:58 -614.287111 76.3198 BFGS: 226 18:17:58 -615.457305 76.8603 BFGS: 227 18:17:58 -616.625341 77.2593 BFGS: 228 18:17:58 -617.791478 77.7074 BFGS: 229 18:17:58 -618.958333 77.9873 BFGS: 230 18:17:58 -620.123754 78.2638 BFGS: 231 18:17:59 -621.290047 78.4362 BFGS: 232 18:17:59 -622.457437 78.5897 BFGS: 233 18:17:59 -623.623589 78.5581 BFGS: 234 18:17:59 -624.791063 78.6151 BFGS: 235 18:17:59 -625.959807 78.4051 BFGS: 236 18:17:59 -627.127161 78.2918 BFGS: 237 18:17:59 -628.298624 77.9755 BFGS: 238 18:17:59 -629.467319 77.6552 BFGS: 239 18:17:59 -630.634959 77.2454 BFGS: 240 18:17:59 -631.805546 76.7393 BFGS: 241 18:17:59 -632.977959 76.1933 BFGS: 242 18:17:59 -634.152536 75.5656 BFGS: 243 18:17:59 -635.333130 74.9184 BFGS: 244 18:17:59 -636.510499 75.1513 BFGS: 245 18:17:59 -637.686448 75.8988 BFGS: 246 18:17:59 -638.864507 76.5714 BFGS: 247 18:17:59 -640.042712 77.1046 BFGS: 248 18:17:59 -641.225180 77.6295 BFGS: 249 18:17:59 -642.412737 78.2892 BFGS: 250 18:17:59 -643.603997 78.5401 BFGS: 251 18:17:59 -644.805700 79.0129 BFGS: 252 18:17:59 -646.014042 79.5384 BFGS: 253 18:17:59 -647.226248 79.5982 BFGS: 254 18:17:59 -648.447434 79.8978 BFGS: 255 18:17:59 -649.664743 80.3347 BFGS: 256 18:17:59 -650.882790 80.0450 BFGS: 257 18:17:59 -652.099664 80.4644 BFGS: 258 18:17:59 -653.311330 80.1656 BFGS: 259 18:18:00 -654.523656 80.2220 BFGS: 260 18:18:00 -655.727873 80.1307 BFGS: 261 18:18:00 -656.925567 79.6958 BFGS: 262 18:18:00 -658.122948 79.4889 BFGS: 263 18:18:00 -659.316476 79.1015 BFGS: 264 18:18:00 -660.513917 78.4974 BFGS: 265 18:18:00 -661.716637 77.9630 BFGS: 266 18:18:00 -662.925911 77.5506 BFGS: 267 18:18:00 -664.147494 76.4975 BFGS: 268 18:18:00 -665.377500 76.1249 BFGS: 269 18:18:00 -666.615333 75.2070 BFGS: 270 18:18:00 -667.862342 74.2059 BFGS: 271 18:18:00 -669.110239 73.6728 BFGS: 272 18:18:00 -670.370067 72.5403 BFGS: 273 18:18:00 -671.632586 73.4049 BFGS: 274 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581 18:18:32 -1106.520355 5.2561 BFGS: 582 18:18:32 -1106.614378 5.0294 BFGS: 583 18:18:33 -1106.679020 4.8399 BFGS: 584 18:18:33 -1106.747173 4.7343 BFGS: 585 18:18:33 -1106.808087 4.7624 BFGS: 586 18:18:33 -1106.852523 4.8345 BFGS: 587 18:18:33 -1106.894483 4.7246 BFGS: 588 18:18:33 -1106.919163 4.7218 BFGS: 589 18:18:33 -1106.938415 4.6919 BFGS: 590 18:18:34 -1106.954187 4.7271 BFGS: 591 18:18:34 -1106.970004 4.7607 BFGS: 592 18:18:34 -1106.987580 4.9099 BFGS: 593 18:18:34 -1107.001045 4.9620 BFGS: 594 18:18:34 -1107.012742 5.0412 BFGS: 595 18:18:34 -1107.025206 4.9969 BFGS: 596 18:18:34 -1107.038948 4.9060 BFGS: 597 18:18:34 -1107.052027 4.7108 BFGS: 598 18:18:35 -1107.064948 4.5953 BFGS: 599 18:18:35 -1107.079409 4.4401 BFGS: 600 18:18:35 -1107.096534 4.3321 BFGS: 601 18:18:35 -1107.115068 4.3704 BFGS: 602 18:18:35 -1107.138790 4.2520 BFGS: 603 18:18:35 -1107.166401 4.3949 BFGS: 604 18:18:35 -1107.195685 4.2984 BFGS: 605 18:18:36 -1107.226524 4.3217 BFGS: 606 18:18:36 -1107.256708 4.2558 BFGS: 607 18:18:36 -1107.283630 4.2340 BFGS: 608 18:18:36 -1107.309389 4.2002 BFGS: 609 18:18:36 -1107.334823 4.1884 BFGS: 610 18:18:36 -1107.360482 4.1826 BFGS: 611 18:18:36 -1107.386212 4.1977 BFGS: 612 18:18:37 -1107.412057 4.2188 BFGS: 613 18:18:37 -1107.437615 4.2538 BFGS: 614 18:18:37 -1107.463207 4.2847 BFGS: 615 18:18:37 -1107.488569 4.3136 BFGS: 616 18:18:37 -1107.512845 4.3240 BFGS: 617 18:18:37 -1107.536973 4.3109 BFGS: 618 18:18:37 -1107.561307 4.2815 BFGS: 619 18:18:38 -1107.586291 4.2215 BFGS: 620 18:18:38 -1107.611763 4.1580 BFGS: 621 18:18:38 -1107.637732 4.0683 BFGS: 622 18:18:38 -1107.663827 3.9848 BFGS: 623 18:18:38 -1107.689930 3.8838 BFGS: 624 18:18:38 -1107.715663 3.7933 BFGS: 625 18:18:38 -1107.740810 3.6911 BFGS: 626 18:18:39 -1107.765061 3.6018 BFGS: 627 18:18:39 -1107.788273 3.5044 BFGS: 628 18:18:39 -1107.810259 3.4202 BFGS: 629 18:18:39 -1107.830806 3.3321 BFGS: 630 18:18:39 -1107.849822 3.2556 BFGS: 631 18:18:39 -1107.867474 3.1762 BFGS: 632 18:18:39 -1107.884059 3.1099 BFGS: 633 18:18:39 -1107.899770 3.0387 BFGS: 634 18:18:39 -1107.915009 2.9783 BFGS: 635 18:18:39 -1107.930042 2.9122 BFGS: 636 18:18:39 -1107.945118 2.8559 BFGS: 637 18:18:40 -1107.960475 2.7914 BFGS: 638 18:18:40 -1107.976230 2.7376 BFGS: 639 18:18:40 -1107.992427 2.6751 BFGS: 640 18:18:40 -1108.009012 2.6267 BFGS: 641 18:18:40 -1108.025617 2.6003 BFGS: 642 18:18:40 -1108.041965 2.5557 BFGS: 643 18:18:40 -1108.057858 2.4889 BFGS: 644 18:18:40 -1108.073120 2.4187 BFGS: 645 18:18:40 -1108.088017 2.3172 BFGS: 646 18:18:40 -1108.098484 2.3308 BFGS: 647 18:18:40 -1108.112517 2.1849 BFGS: 648 18:18:41 -1108.120880 2.1950 BFGS: 649 18:18:41 -1108.128209 2.1539 BFGS: 650 18:18:41 -1108.135413 2.0527 BFGS: 651 18:18:41 -1108.141061 2.0418 BFGS: 652 18:18:41 -1108.145922 2.0085 BFGS: 653 18:18:41 -1108.150746 1.9498 BFGS: 654 18:18:41 -1108.155539 1.8841 BFGS: 655 18:18:41 -1108.161149 1.9162 BFGS: 656 18:18:41 -1108.165282 1.9244 BFGS: 657 18:18:41 -1108.168912 1.9247 BFGS: 658 18:18:41 -1108.173343 1.8481 BFGS: 659 18:18:41 -1108.179925 1.7885 BFGS: 660 18:18:42 -1108.185662 1.7416 BFGS: 661 18:18:42 -1108.190333 1.6809 BFGS: 662 18:18:42 -1108.194951 1.6862 BFGS: 663 18:18:42 -1108.199900 1.6870 BFGS: 664 18:18:42 -1108.205640 1.6909 BFGS: 665 18:18:42 -1108.212777 1.6826 BFGS: 666 18:18:42 -1108.221724 1.6577 BFGS: 667 18:18:42 -1108.229506 1.6259 BFGS: 668 18:18:42 -1108.239118 1.5715 BFGS: 669 18:18:42 -1108.246923 1.5515 BFGS: 670 18:18:42 -1108.256079 1.5316 BFGS: 671 18:18:43 -1108.266625 1.5715 BFGS: 672 18:18:43 -1108.272899 1.5943 BFGS: 673 18:18:43 -1108.278097 1.6256 BFGS: 674 18:18:43 -1108.282887 1.6509 BFGS: 675 18:18:43 -1108.287302 1.6791 BFGS: 676 18:18:43 -1108.291496 1.7039 BFGS: 677 18:18:43 -1108.294778 1.7119 BFGS: 678 18:18:43 -1108.297902 1.6984 BFGS: 679 18:18:43 -1108.301195 1.6570 BFGS: 680 18:18:43 -1108.303626 1.6195 BFGS: 681 18:18:43 -1108.306277 1.5742 BFGS: 682 18:18:44 -1108.309814 1.5367 BFGS: 683 18:18:44 -1108.314239 1.4992 BFGS: 684 18:18:44 -1108.317630 1.4908 BFGS: 685 18:18:44 -1108.321009 1.4852 BFGS: 686 18:18:44 -1108.324138 1.4779 BFGS: 687 18:18:44 -1108.326330 1.4602 BFGS: 688 18:18:44 -1108.328644 1.4351 BFGS: 689 18:18:44 -1108.329945 1.4140 BFGS: 690 18:18:44 -1108.330981 1.4053 BFGS: 691 18:18:44 -1108.331942 1.4008 BFGS: 692 18:18:45 -1108.332904 1.4076 BFGS: 693 18:18:45 -1108.333778 1.4107 BFGS: 694 18:18:45 -1108.334660 1.4088 BFGS: 695 18:18:45 -1108.335633 1.3909 BFGS: 696 18:18:45 -1108.336669 1.3542 BFGS: 697 18:18:45 -1108.337713 1.3049 BFGS: 698 18:18:45 -1108.338977 1.2414 BFGS: 699 18:18:45 -1108.340749 1.1708 BFGS: 700 18:18:45 -1108.343397 1.1042 BFGS: 701 18:18:45 -1108.347162 1.0006 BFGS: 702 18:18:45 -1108.352004 0.9192 BFGS: 703 18:18:46 -1108.358263 0.8959 BFGS: 704 18:18:46 -1108.366469 0.9156 BFGS: 705 18:18:46 -1108.375816 0.9283 BFGS: 706 18:18:46 -1108.384735 0.9300 BFGS: 707 18:18:46 -1108.392043 0.9107 BFGS: 708 18:18:46 -1108.398838 0.8831 BFGS: 709 18:18:46 -1108.405524 0.8478 BFGS: 710 18:18:46 -1108.412183 0.8060 BFGS: 711 18:18:46 -1108.418931 0.7588 BFGS: 712 18:18:46 -1108.425723 0.7055 BFGS: 713 18:18:46 -1108.432484 0.6454 BFGS: 714 18:18:46 -1108.439152 0.5777 BFGS: 715 18:18:47 -1108.445659 0.4988 BFGS: 716 18:18:47 -1108.451501 0.4156 BFGS: 717 18:18:47 -1108.456734 0.3178 BFGS: 718 18:18:47 -1108.460484 0.2905 BFGS: 719 18:18:47 -1108.462635 0.2619 BFGS: 720 18:18:47 -1108.464014 0.2998 BFGS: 721 18:18:47 -1108.464473 0.3151 BFGS: 722 18:18:47 -1108.464801 0.3135 BFGS: 723 18:18:47 -1108.465043 0.2983 BFGS: 724 18:18:47 -1108.465178 0.2795 BFGS: 725 18:18:48 -1108.465254 0.2668 BFGS: 726 18:18:48 -1108.465329 0.2549 BFGS: 727 18:18:48 -1108.465420 0.2459 BFGS: 728 18:18:48 -1108.465515 0.2408 BFGS: 729 18:18:48 -1108.465593 0.2443 BFGS: 730 18:18:48 -1108.465651 0.2490 BFGS: 731 18:18:48 -1108.465694 0.2546 BFGS: 732 18:18:48 -1108.465729 0.2556 BFGS: 733 18:18:49 -1108.465758 0.2560 BFGS: 734 18:18:49 -1108.465787 0.2534 BFGS: 735 18:18:49 -1108.465821 0.2520 BFGS: 736 18:18:49 -1108.465866 0.2490 BFGS: 737 18:18:49 -1108.465927 0.2468 BFGS: 738 18:18:49 -1108.466020 0.2416 BFGS: 739 18:18:49 -1108.466167 0.2338 BFGS: 740 18:18:50 -1108.466389 0.2192 BFGS: 741 18:18:50 -1108.466682 0.1998 BFGS: 742 18:18:50 -1108.467020 0.1767 BFGS: 743 18:18:50 -1108.467389 0.1561 BFGS: 744 18:18:50 -1108.467804 0.1406 BFGS: 745 18:18:50 -1108.468256 0.1322 BFGS: 746 18:18:50 -1108.468719 0.1234 BFGS: 747 18:18:50 -1108.469144 0.1054 BFGS: 748 18:18:50 -1108.469515 0.0797 BFGS: 749 18:18:51 -1108.469803 0.0594 BFGS: 750 18:18:51 -1108.469969 0.0453 BFGS: 751 18:18:51 -1108.470039 0.0288 BFGS: 752 18:18:51 -1108.470069 0.0194 BFGS: 753 18:18:51 -1108.470087 0.0113 BFGS: 754 18:18:51 -1108.470096 0.0089 BFGS: 755 18:18:51 -1108.470100 0.0059 BFGS: 756 18:18:51 -1108.470102 0.0048 BFGS: 757 18:18:51 -1108.470103 0.0038 BFGS: 758 18:18:51 -1108.470104 0.0033 BFGS: 759 18:18:51 -1108.470105 0.0023 BFGS: 760 18:18:51 -1108.470105 0.0020 BFGS: 761 18:18:52 -1108.470105 0.0013 BFGS: 762 18:18:52 -1108.470105 0.0009 BFGS: 763 18:18:52 -1108.470105 0.0006 BFGS: 764 18:18:52 -1108.470105 0.0003 BFGS: 765 18:18:52 -1108.470105 0.0003 BFGS: 766 18:18:52 -1108.470105 0.0002 BFGS: 767 18:18:52 -1108.470105 0.0002 BFGS: 768 18:18:52 -1108.470105 0.0001 BFGS: 769 18:18:52 -1108.470105 0.0001 BFGS: 770 18:18:53 -1108.470105 0.0000 BFGS: 771 18:18:53 -1108.470105 0.0000 BFGS: 772 18:18:53 -1108.470105 0.0000 BFGS: 773 18:18:53 -1108.470105 0.0000 BFGS: 774 18:18:53 -1108.470105 0.0000 BFGS: 775 18:18:53 -1108.470105 0.0000 BFGS: 776 18:18:53 -1108.470105 0.0000 BFGS: 777 18:18:53 -1108.470105 0.0000 BFGS: 778 18:18:53 -1108.470105 0.0000 BFGS: 779 18:18:53 -1108.470105 0.0000 BFGS: 780 18:18:53 -1108.470105 0.0000 BFGS: 781 18:18:53 -1108.470105 0.0000 BFGS: 782 18:18:54 -1108.470105 0.0000 BFGS: 783 18:18:54 -1108.470105 0.0000 BFGS: 784 18:18:54 -1108.470105 0.0000 BFGS: 785 18:18:54 -1108.470105 0.0000 BFGS: 786 18:18:54 -1108.470105 0.0000 BFGS: 787 18:18:54 -1108.470105 0.0000 BFGS: 788 18:18:54 -1108.470105 0.0000 BFGS: 789 18:18:54 -1108.470105 0.0000 BFGS: 790 18:18:54 -1108.470105 0.0000 BFGS: 791 18:18:54 -1108.470105 0.0000 BFGS: 792 18:18:54 -1108.470105 0.0000 BFGS: 793 18:18:55 -1108.470105 0.0000 BFGS: 794 18:18:55 -1108.470105 0.0000 BFGS: 795 18:18:55 -1108.470105 0.0000 BFGS: 796 18:18:55 -1108.470105 0.0000 BFGS: 797 18:18:55 -1108.470105 0.0000 BFGS: 798 18:18:55 -1108.470105 0.0000 BFGS: 799 18:18:55 -1108.470105 0.0000 BFGS: 800 18:18:55 -1108.470105 0.0000 BFGS: 801 18:18:55 -1108.470105 0.0000 BFGS: 802 18:18:55 -1108.470105 0.0000 BFGS: 803 18:18:55 -1108.470105 0.0000 BFGS: 804 18:18:55 -1108.470105 0.0000 BFGS: 805 18:18:56 -1108.470105 0.0000 BFGS: 806 18:18:56 -1108.470105 0.0000 BFGS: 807 18:18:56 -1108.470105 0.0000 BFGS: 808 18:18:56 -1108.470105 0.0000 BFGS: 809 18:18:56 -1108.470105 0.0000 BFGS: 810 18:18:56 -1108.470105 0.0000 BFGS: 811 18:18:56 -1108.470105 0.0000 BFGS: 812 18:18:56 -1108.470105 0.0000 BFGS: 813 18:18:56 -1108.470105 0.0000 BFGS: 814 18:18:56 -1108.470105 0.0000 BFGS: 815 18:18:56 -1108.470105 0.0000 BFGS: 816 18:18:57 -1108.470105 0.0000 BFGS: 817 18:18:57 -1108.470105 0.0000 BFGS: 818 18:18:57 -1108.470105 0.0000 BFGS: 819 18:18:57 -1108.470105 0.0000 BFGS: 820 18:18:57 -1108.470105 0.0000 BFGS: 821 18:18:57 -1108.470105 0.0000 BFGS: 822 18:18:57 -1108.470105 0.0000 BFGS: 823 18:18:57 -1108.470105 0.0000 BFGS: 824 18:18:58 -1108.470105 0.0000 BFGS: 825 18:18:58 -1108.470105 0.0000 BFGS: 826 18:18:58 -1108.470105 0.0000 BFGS: 827 18:18:58 -1108.470105 0.0000 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