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: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== 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 12:21:26 -1520.950715 31.0388 BFGS: 1 12:21:26 -1522.869876 30.9192 BFGS: 2 12:21:26 -1523.804828 30.7875 BFGS: 3 12:21:26 -1524.264136 30.6499 BFGS: 4 12:21:26 -1524.427064 31.1197 BFGS: 5 12:21:27 -1524.068011 30.9769 BFGS: 6 12:21:27 -1523.543000 30.2268 BFGS: 7 12:21:27 -1523.316130 30.0863 BFGS: 8 12:21:27 -1522.921910 29.9455 BFGS: 9 12:21:27 -1522.413114 29.8051 BFGS: 10 12:21:27 -1521.824824 29.6652 BFGS: 11 12:21:27 -1521.183215 30.1255 BFGS: 12 12:21:27 -1520.444638 29.3887 BFGS: 13 12:21:27 -1520.025926 29.8486 BFGS: 14 12:21:27 -1519.409347 29.1165 BFGS: 15 12:21:27 -1519.101494 28.9812 BFGS: 16 12:21:27 -1518.689737 28.8453 BFGS: 17 12:21:27 -1518.214589 28.7094 BFGS: 18 12:21:27 -1517.704411 28.5736 BFGS: 19 12:21:27 -1517.179996 27.8185 BFGS: 20 12:21:27 -1517.005057 27.6842 BFGS: 21 12:21:28 -1516.791550 27.5495 BFGS: 22 12:21:28 -1516.565927 27.4147 BFGS: 23 12:21:28 -1516.345536 27.2797 BFGS: 24 12:21:28 -1516.141153 27.1447 BFGS: 25 12:21:28 -1515.958490 27.6206 BFGS: 26 12:21:28 -1515.597681 26.8760 BFGS: 27 12:21:28 -1515.612244 26.7414 BFGS: 28 12:21:28 -1515.625169 26.6064 BFGS: 29 12:21:28 -1515.646159 26.4713 BFGS: 30 12:21:28 -1515.679849 26.9399 BFGS: 31 12:21:28 -1515.486622 26.2025 BFGS: 32 12:21:28 -1515.657834 26.0675 BFGS: 33 12:21:28 -1515.821863 25.9322 BFGS: 34 12:21:28 -1515.984487 25.7970 BFGS: 35 12:21:28 -1516.149132 26.2584 BFGS: 36 12:21:28 -1516.065263 25.5285 BFGS: 37 12:21:28 -1516.326214 25.3935 BFGS: 38 12:21:28 -1516.573287 25.2585 BFGS: 39 12:21:28 -1516.811245 25.1236 BFGS: 40 12:21:28 -1517.043147 24.9891 BFGS: 41 12:21:28 -1517.271611 25.4429 BFGS: 42 12:21:28 -1517.251883 25.3101 BFGS: 43 12:21:28 -1517.254450 24.5930 BFGS: 44 12:21:29 -1517.576864 24.4602 BFGS: 45 12:21:29 -1517.879192 24.9099 BFGS: 46 12:21:29 -1517.915903 24.7791 BFGS: 47 12:21:29 -1517.965228 24.0701 BFGS: 48 12:21:29 -1518.323011 23.9402 BFGS: 49 12:21:29 -1518.653343 23.8256 BFGS: 50 12:21:29 -1518.964484 23.7119 BFGS: 51 12:21:30 -1519.261644 22.9399 BFGS: 52 12:21:30 -1519.877240 22.8283 BFGS: 53 12:21:30 -1520.448739 22.7178 BFGS: 54 12:21:30 -1520.989425 22.6083 BFGS: 55 12:21:30 -1521.508755 22.4999 BFGS: 56 12:21:30 -1522.013916 22.3923 BFGS: 57 12:21:30 -1522.510305 22.2856 BFGS: 58 12:21:31 -1523.001784 22.1798 BFGS: 59 12:21:31 -1523.491121 22.0748 BFGS: 60 12:21:31 -1523.980342 21.9706 BFGS: 61 12:21:31 -1524.470590 21.8672 BFGS: 62 12:21:31 -1524.962476 21.7645 BFGS: 63 12:21:31 -1525.456062 21.6626 BFGS: 64 12:21:31 -1525.951034 21.5614 BFGS: 65 12:21:31 -1526.446535 21.4609 BFGS: 66 12:21:31 -1526.941498 21.3611 BFGS: 67 12:21:31 -1527.434710 21.2619 BFGS: 68 12:21:32 -1527.924494 21.1634 BFGS: 69 12:21:32 -1528.409145 21.0656 BFGS: 70 12:21:32 -1528.886758 20.9683 BFGS: 71 12:21:32 -1529.355503 20.8716 BFGS: 72 12:21:32 -1529.813343 20.7755 BFGS: 73 12:21:32 -1530.258336 20.6799 BFGS: 74 12:21:32 -1530.688410 20.5848 BFGS: 75 12:21:32 -1531.101644 20.4901 BFGS: 76 12:21:32 -1531.496373 20.3959 BFGS: 77 12:21:32 -1531.870817 20.3020 BFGS: 78 12:21:32 -1532.223378 20.2085 BFGS: 79 12:21:32 -1532.553741 20.9178 BFGS: 80 12:21:32 -1532.567036 20.0224 BFGS: 81 12:21:32 -1532.897080 19.9295 BFGS: 82 12:21:32 -1533.186219 20.6134 BFGS: 83 12:21:32 -1533.155238 19.7039 BFGS: 84 12:21:32 -1533.436223 19.6116 BFGS: 85 12:21:32 -1533.660366 19.5192 BFGS: 86 12:21:32 -1533.833005 19.4269 BFGS: 87 12:21:33 -1533.958426 19.3347 BFGS: 88 12:21:33 -1534.040068 19.2424 BFGS: 89 12:21:33 -1534.080735 19.1501 BFGS: 90 12:21:33 -1534.083155 19.0578 BFGS: 91 12:21:33 -1534.049464 18.9653 BFGS: 92 12:21:33 -1533.981477 18.8727 BFGS: 93 12:21:33 -1533.881060 18.7800 BFGS: 94 12:21:33 -1533.749745 18.6872 BFGS: 95 12:21:33 -1533.588871 18.5942 BFGS: 96 12:21:33 -1533.399831 18.5010 BFGS: 97 12:21:33 -1533.183572 18.4077 BFGS: 98 12:21:33 -1532.941265 18.3143 BFGS: 99 12:21:33 -1532.673833 18.2207 BFGS: 100 12:21:33 -1532.381966 18.1269 BFGS: 101 12:21:33 -1532.066465 18.0331 BFGS: 102 12:21:33 -1531.728150 17.9392 BFGS: 103 12:21:33 -1531.367362 17.8453 BFGS: 104 12:21:34 -1530.984698 17.7514 BFGS: 105 12:21:34 -1530.581735 18.4327 BFGS: 106 12:21:34 -1529.999534 17.5655 BFGS: 107 12:21:34 -1529.612178 17.4719 BFGS: 108 12:21:34 -1529.188887 17.3786 BFGS: 109 12:21:34 -1528.732886 17.2856 BFGS: 110 12:21:34 -1528.246862 17.1929 BFGS: 111 12:21:34 -1527.732614 17.1006 BFGS: 112 12:21:34 -1527.192027 17.0087 BFGS: 113 12:21:34 -1526.628056 16.9176 BFGS: 114 12:21:34 -1526.041847 16.8273 BFGS: 115 12:21:34 -1525.434370 16.7379 BFGS: 116 12:21:34 -1524.806238 16.6492 BFGS: 117 12:21:34 -1524.157986 16.5614 BFGS: 118 12:21:34 -1523.490089 16.4745 BFGS: 119 12:21:34 -1522.802847 16.3885 BFGS: 120 12:21:34 -1522.096398 16.3033 BFGS: 121 12:21:34 -1521.370830 16.2190 BFGS: 122 12:21:35 -1520.626242 16.1356 BFGS: 123 12:21:35 -1519.863722 16.7966 BFGS: 124 12:21:35 -1518.974032 15.9725 BFGS: 125 12:21:35 -1518.212864 15.8911 BFGS: 126 12:21:35 -1517.420471 15.8106 BFGS: 127 12:21:35 -1516.599571 15.7311 BFGS: 128 12:21:35 -1515.752105 15.6524 BFGS: 129 12:21:35 -1514.879660 15.5746 BFGS: 130 12:21:35 -1513.983563 15.4977 BFGS: 131 12:21:35 -1513.064825 15.4215 BFGS: 132 12:21:35 -1512.124365 15.3461 BFGS: 133 12:21:35 -1511.163008 15.2715 BFGS: 134 12:21:35 -1510.181583 15.1975 BFGS: 135 12:21:35 -1509.180714 15.1243 BFGS: 136 12:21:35 -1508.161133 15.0517 BFGS: 137 12:21:35 -1507.123490 14.9798 BFGS: 138 12:21:35 -1506.068500 14.9085 BFGS: 139 12:21:35 -1504.996787 14.8378 BFGS: 140 12:21:36 -1503.909010 14.7769 BFGS: 141 12:21:36 -1502.805824 14.7164 BFGS: 142 12:21:36 -1501.687933 14.6565 BFGS: 143 12:21:36 -1500.556021 14.5969 BFGS: 144 12:21:36 -1499.410675 14.5379 BFGS: 145 12:21:36 -1498.252545 14.4792 BFGS: 146 12:21:36 -1497.082280 14.4209 BFGS: 147 12:21:36 -1495.900536 14.3631 BFGS: 148 12:21:36 -1494.707857 14.3056 BFGS: 149 12:21:36 -1493.504977 14.2485 BFGS: 150 12:21:36 -1492.292405 14.1917 BFGS: 151 12:21:36 -1491.070782 14.1353 BFGS: 152 12:21:36 -1489.840608 14.0791 BFGS: 153 12:21:36 -1488.602378 14.0233 BFGS: 154 12:21:36 -1487.356696 13.9678 BFGS: 155 12:21:37 -1486.104086 13.9126 BFGS: 156 12:21:37 -1484.844950 13.8577 BFGS: 157 12:21:37 -1483.579761 13.8030 BFGS: 158 12:21:37 -1482.308964 13.7485 BFGS: 159 12:21:37 -1481.032919 13.6943 BFGS: 160 12:21:37 -1479.752113 13.6403 BFGS: 161 12:21:37 -1478.466836 13.5866 BFGS: 162 12:21:37 -1477.177501 13.5330 BFGS: 163 12:21:37 -1475.884373 13.4797 BFGS: 164 12:21:37 -1474.587742 13.4265 BFGS: 165 12:21:37 -1473.287898 13.3735 BFGS: 166 12:21:38 -1471.985165 13.3207 BFGS: 167 12:21:38 -1470.679641 13.2681 BFGS: 168 12:21:38 -1469.371648 13.2157 BFGS: 169 12:21:38 -1468.061387 13.1634 BFGS: 170 12:21:38 -1466.749070 13.1112 BFGS: 171 12:21:38 -1465.434778 13.0592 BFGS: 172 12:21:38 -1464.118791 13.0074 BFGS: 173 12:21:38 -1462.801218 12.9557 BFGS: 174 12:21:38 -1461.482429 12.9041 BFGS: 175 12:21:38 -1460.164030 12.8528 BFGS: 176 12:21:38 -1458.846017 12.8016 BFGS: 177 12:21:38 -1457.528519 12.7506 BFGS: 178 12:21:38 -1456.211670 12.6998 BFGS: 179 12:21:38 -1454.895380 12.6492 BFGS: 180 12:21:38 -1453.579784 12.5987 BFGS: 181 12:21:38 -1452.264980 12.5484 BFGS: 182 12:21:38 -1450.950949 12.4983 BFGS: 183 12:21:38 -1449.637656 12.4483 BFGS: 184 12:21:38 -1448.325286 12.3985 BFGS: 185 12:21:39 -1447.013710 12.3488 BFGS: 186 12:21:39 -1445.703047 12.2993 BFGS: 187 12:21:39 -1444.393278 12.2499 BFGS: 188 12:21:39 -1443.084410 12.2006 BFGS: 189 12:21:39 -1441.776607 12.1513 BFGS: 190 12:21:39 -1440.469665 12.1023 BFGS: 191 12:21:39 -1439.163792 12.0533 BFGS: 192 12:21:39 -1437.858900 12.0043 BFGS: 193 12:21:39 -1436.555026 11.9555 BFGS: 194 12:21:39 -1435.252193 11.9067 BFGS: 195 12:21:39 -1433.950463 11.8581 BFGS: 196 12:21:39 -1432.649852 11.8094 BFGS: 197 12:21:39 -1431.350454 11.7608 BFGS: 198 12:21:39 -1430.052281 11.7123 BFGS: 199 12:21:39 -1428.755439 11.6638 BFGS: 200 12:21:40 -1427.459888 11.6153 BFGS: 201 12:21:40 -1426.165750 11.5668 BFGS: 202 12:21:40 -1424.872995 11.5184 BFGS: 203 12:21:40 -1423.581812 11.4700 BFGS: 204 12:21:40 -1422.292220 11.4215 BFGS: 205 12:21:40 -1421.004309 11.3731 BFGS: 206 12:21:40 -1419.718209 11.3247 BFGS: 207 12:21:40 -1418.433880 11.2762 BFGS: 208 12:21:40 -1417.151406 11.2278 BFGS: 209 12:21:40 -1415.870978 11.1793 BFGS: 210 12:21:40 -1414.592599 11.1309 BFGS: 211 12:21:40 -1413.316395 11.0824 BFGS: 212 12:21:40 -1412.042261 11.0339 BFGS: 213 12:21:40 -1410.770386 10.9855 BFGS: 214 12:21:40 -1409.500709 10.9371 BFGS: 215 12:21:40 -1408.233431 10.8886 BFGS: 216 12:21:40 -1406.968639 10.8402 BFGS: 217 12:21:40 -1405.706199 10.7917 BFGS: 218 12:21:40 -1404.446137 10.7434 BFGS: 219 12:21:40 -1403.188548 10.6950 BFGS: 220 12:21:40 -1401.933510 10.6467 BFGS: 221 12:21:40 -1400.682228 10.5985 BFGS: 222 12:21:40 -1399.435379 10.5504 BFGS: 223 12:21:41 -1398.192899 10.5025 BFGS: 224 12:21:41 -1396.954834 10.4548 BFGS: 225 12:21:41 -1395.721057 10.4072 BFGS: 226 12:21:41 -1394.491541 10.3598 BFGS: 227 12:21:41 -1393.266259 10.3125 BFGS: 228 12:21:41 -1392.045078 10.2655 BFGS: 229 12:21:41 -1390.828041 10.2187 BFGS: 230 12:21:41 -1389.615116 10.1721 BFGS: 231 12:21:41 -1388.406111 10.1257 BFGS: 232 12:21:41 -1387.200503 9.7986 BFGS: 233 12:21:41 -1386.019827 9.7530 BFGS: 234 12:21:41 -1384.840218 9.7077 BFGS: 235 12:21:41 -1383.662471 9.6626 BFGS: 236 12:21:41 -1382.486962 9.6178 BFGS: 237 12:21:41 -1381.313910 9.5733 BFGS: 238 12:21:41 -1380.143512 9.5291 BFGS: 239 12:21:41 -1378.976034 9.4851 BFGS: 240 12:21:41 -1377.811478 9.4415 BFGS: 241 12:21:41 -1376.649928 9.3981 BFGS: 242 12:21:41 -1375.491420 9.3551 BFGS: 243 12:21:41 -1374.336011 9.3123 BFGS: 244 12:21:41 -1373.183705 9.2699 BFGS: 245 12:21:42 -1372.034493 9.2277 BFGS: 246 12:21:42 -1370.888347 9.1859 BFGS: 247 12:21:42 -1369.745334 9.1444 BFGS: 248 12:21:42 -1368.605325 9.1032 BFGS: 249 12:21:42 -1367.468317 9.0623 BFGS: 250 12:21:42 -1366.334319 9.0217 BFGS: 251 12:21:42 -1365.203221 8.9814 BFGS: 252 12:21:42 -1364.075037 8.9440 BFGS: 253 12:21:42 -1362.949666 8.9072 BFGS: 254 12:21:42 -1361.827041 8.8704 BFGS: 255 12:21:42 -1360.707139 8.8337 BFGS: 256 12:21:42 -1359.589897 8.7969 BFGS: 257 12:21:42 -1358.475210 8.7602 BFGS: 258 12:21:42 -1357.362980 8.7234 BFGS: 259 12:21:42 -1356.253101 8.6867 BFGS: 260 12:21:42 -1355.145590 8.6500 BFGS: 261 12:21:42 -1354.040327 8.6134 BFGS: 262 12:21:42 -1352.937250 8.5767 BFGS: 263 12:21:42 -1351.836249 8.5401 BFGS: 264 12:21:42 -1350.737287 8.5035 BFGS: 265 12:21:42 -1349.640227 8.4670 BFGS: 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12:33:18 -919.733740 0.0000 BFGS: 9944 12:33:18 -919.733740 0.0000 BFGS: 9945 12:33:18 -919.733740 0.0000 BFGS: 9946 12:33:18 -919.733740 0.0000 BFGS: 9947 12:33:19 -919.733740 0.0000 BFGS: 9948 12:33:19 -919.733740 0.0000 BFGS: 9949 12:33:19 -919.733740 0.0000 BFGS: 9950 12:33:19 -919.733741 0.0000 BFGS: 9951 12:33:19 -919.733740 0.0000 BFGS: 9952 12:33:19 -919.733740 0.0000 BFGS: 9953 12:33:19 -919.733741 0.0000 BFGS: 9954 12:33:19 -919.733740 0.0000 BFGS: 9955 12:33:19 -919.733740 0.0000 BFGS: 9956 12:33:19 -919.733740 0.0000 BFGS: 9957 12:33:19 -919.733741 0.0000 BFGS: 9958 12:33:19 -919.733741 0.0000 BFGS: 9959 12:33:19 -919.733741 0.0000 BFGS: 9960 12:33:19 -919.733740 0.0000 BFGS: 9961 12:33:19 -919.733740 0.0000 BFGS: 9962 12:33:19 -919.733740 0.0000 BFGS: 9963 12:33:19 -919.733741 0.0000 BFGS: 9964 12:33:19 -919.733740 0.0000 BFGS: 9965 12:33:19 -919.733740 0.0000 BFGS: 9966 12:33:19 -919.733740 0.0000 BFGS: 9967 12:33:19 -919.733740 0.0000 BFGS: 9968 12:33:19 -919.733741 0.0000 BFGS: 9969 12:33:19 -919.733740 0.0000 BFGS: 9970 12:33:19 -919.733740 0.0000 BFGS: 9971 12:33:19 -919.733740 0.0000 BFGS: 9972 12:33:19 -919.733740 0.0000 BFGS: 9973 12:33:19 -919.733740 0.0000 BFGS: 9974 12:33:19 -919.733740 0.0000 BFGS: 9975 12:33:19 -919.733740 0.0000 BFGS: 9976 12:33:19 -919.733740 0.0000 BFGS: 9977 12:33:19 -919.733740 0.0000 BFGS: 9978 12:33:19 -919.733740 0.0000 BFGS: 9979 12:33:19 -919.733740 0.0000 BFGS: 9980 12:33:19 -919.733740 0.0000 BFGS: 9981 12:33:19 -919.733740 0.0000 BFGS: 9982 12:33:19 -919.733740 0.0000 BFGS: 9983 12:33:20 -919.733740 0.0000 BFGS: 9984 12:33:20 -919.733740 0.0000 BFGS: 9985 12:33:20 -919.733740 0.0000 BFGS: 9986 12:33:20 -919.733740 0.0000 BFGS: 9987 12:33:20 -919.733740 0.0000 BFGS: 9988 12:33:20 -919.733741 0.0000 BFGS: 9989 12:33:20 -919.733740 0.0000 BFGS: 9990 12:33:20 -919.733740 0.0000 BFGS: 9991 12:33:20 -919.733740 0.0000 BFGS: 9992 12:33:20 -919.733740 0.0000 BFGS: 9993 12:33:20 -919.733740 0.0000 BFGS: 9994 12:33:20 -919.733740 0.0000 BFGS: 9995 12:33:20 -919.733740 0.0000 BFGS: 9996 12:33:20 -919.733740 0.0000 BFGS: 9997 12:33:20 -919.733741 0.0000 BFGS: 9998 12:33:20 -919.733740 0.0000 BFGS: 9999 12:33:20 -919.733740 0.0000 BFGS: 10000 12:33:20 -919.733740 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.002321214028951e-08 eV/Angstrom Maximum stress component: 6.182578784903e-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 = [[0.14808683 0.35491875 0.69199842] [0.15206778 0.81565221 0.99981778] [0.79521656 0.90468805 0.26515662] [0.65620885 0.87481407 0.99895646] [0.99095745 0.90470718 0.48927043] [0.67239894 0.15228625 0.39260068] [0.51709067 0.9007863 0.27883338] [0.34628091 0.4117906 0.46347154] [0.88708772 0.88459341 0.74578516] [0.30568954 0.9013163 0.50345105] [0.9355487 0.15036066 0.27775879] [0.32146798 0.67597984 0.23653467] [0.92993587 0.54106475 0.7155071 ] [0.15653299 0.9394521 0.25035576] [0.99188741 0.68339129 0.22952663] [0.6493956 0.93321818 0.54328798] [0.92204794 0.28155382 0.877372 ] [0.37392428 0.52562995 0.72397473] [0.92175078 0.99734575 0.01550758] [0.38782663 0.99466977 0.03921049] [0.14908935 0.06056985 0.77854971] [0.49254828 0.66405721 0.48304774] [0.42946097 0.40247633 0.11629904] [0.14974908 0.5039225 0.96174459] [0.6196751 0.41698297 0.34284752] [0.92319207 0.40698575 0.4478218 ] [0.38545467 0.16051896 0.29321144] [0.87211728 0.16053062 0.61181912] [0.15481882 0.19757707 0.05405165] [0.42367316 0.67698658 0.96976689] [0.87843016 0.6715247 0.96833126] [0.44779792 0.17727234 0.59796 ] [0.80357011 0.68088636 0.46815395] [0.16300212 0.74855385 0.74120042] [0.15187901 0.17005683 0.49015059] [0.65292296 0.16587881 0.10715581] [0.14342453 0.62853923 0.49009952] [0.65313369 0.65537547 0.1838209 ] [0.38447446 0.25866188 0.86720348] [0.66281458 0.11220757 0.82245942] [0.15559659 0.40915412 0.25553351] [0.85997333 0.40767079 0.13681768] [0.65696864 0.39265483 0.63479944] [0.64588872 0.69467543 0.75046577] [0.42845981 0.91093788 0.76668608] [0.65048116 0.43712281 0.92162543]] cellpar = Cell([[19.097030090742287, 0.14605496028928916, 0.30662697397820426], [-0.034632416094616196, 19.539890092377988, 1.1114990782018186], [-0.5153245940555946, -0.7444503034116707, 20.437708409791398]]) forces = [[ 8.74528933e-10 5.18054782e-09 -9.72920499e-09] [-1.95522130e-08 2.59394719e-09 3.33764404e-08] [-2.57447603e-08 -1.10860627e-08 2.85720933e-08] [ 4.84351849e-08 -4.90493691e-09 -6.14990450e-09] [-1.49519301e-08 6.65241604e-09 3.07436928e-08] [ 1.53570081e-08 2.85755396e-08 2.46567461e-08] [ 1.12883389e-08 -9.80098113e-09 -1.69876140e-09] [ 1.27507533e-08 -8.47528096e-09 -6.17763016e-09] [ 3.31957015e-09 -1.80017640e-08 -2.75697549e-11] [-1.11519170e-08 6.39876107e-09 -2.49725429e-08] [-1.56735428e-08 1.25154259e-08 -8.95289253e-09] [ 3.18048317e-09 -2.21913185e-08 -5.90095154e-09] [ 1.52451833e-08 2.33305992e-08 -1.92800903e-08] [ 1.92968389e-08 -9.81459941e-09 -4.51737616e-08] [ 3.91983921e-09 -4.66275522e-09 1.17152223e-08] [-8.76436579e-10 3.19776966e-08 1.06636090e-08] [ 4.43960872e-08 2.04810621e-08 1.80973549e-08] [ 7.66890259e-09 1.26277663e-08 1.52544959e-08] [-2.56129856e-08 -3.32257255e-08 -2.17133620e-08] [-3.20011938e-08 -4.57100260e-09 -4.86083723e-09] [-2.22604990e-08 1.26412277e-08 -4.25957638e-09] [-1.27398012e-08 -2.29431217e-09 -3.28790523e-08] [-1.02426440e-08 -1.89108588e-08 -3.12184600e-08] [ 3.69463084e-08 -1.63506908e-08 -1.34921298e-08] [-1.85134811e-08 -3.11472879e-08 9.83270874e-09] [-1.08359610e-08 3.12264551e-08 3.18186544e-08] [ 2.44987571e-09 -2.76261793e-09 -3.08519099e-09] [-3.15986490e-09 -7.45576095e-09 -4.24124009e-08] [-7.75824673e-09 2.31666169e-08 -3.47507042e-08] [ 1.36436054e-08 2.69292741e-08 -7.57332417e-10] [-1.02313908e-08 1.96597452e-08 -1.51064145e-08] [-7.12154064e-09 -2.33172383e-08 -1.23815545e-08] [ 4.85298192e-09 8.06601284e-10 1.98706092e-10] [-1.81285974e-08 -4.15595771e-09 -4.46124744e-09] [-2.91267399e-08 -2.30094746e-08 -1.42416821e-09] [ 1.20395182e-08 -2.19997526e-11 -5.03487319e-09] [-3.04501029e-08 -1.71325416e-09 1.11003815e-08] [-2.82436851e-08 1.15102459e-08 -2.45304493e-09] [ 9.06737443e-09 9.63749040e-09 5.00232121e-08] [ 1.43245240e-08 -1.31637111e-08 -1.11503464e-08] [ 2.15301958e-08 2.89371081e-08 2.53899545e-10] [ 3.04471127e-09 -3.58483997e-08 1.97075867e-08] [ 1.39236619e-09 -8.38969076e-09 1.13791341e-09] [ 3.53139716e-09 3.16654388e-10 4.64333692e-08] [ 4.63927972e-08 -2.37303329e-09 2.58326883e-08] [-5.70839870e-10 2.48353461e-09 8.52310294e-11]] stress = [ 5.34982522e-11 5.06019092e-11 6.18257878e-11 8.56555003e-12 -2.39057279e-11 1.79428644e-11] energy per atom = -19.99421174845146 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0