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_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_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 15:34:54 -183.381609 0.995578 BFGS: 1 15:34:55 -183.620081 0.813123 BFGS: 2 15:34:55 -184.106632 0.696155 BFGS: 3 15:34:55 -184.195367 0.646823 BFGS: 4 15:34:55 -184.285981 0.601563 BFGS: 5 15:34:55 -184.391570 0.543345 BFGS: 6 15:34:55 -184.476970 0.495385 BFGS: 7 15:34:55 -184.550119 0.533427 BFGS: 8 15:34:55 -184.621052 0.453716 BFGS: 9 15:34:56 -184.689181 0.428762 BFGS: 10 15:34:56 -184.753783 0.390127 BFGS: 11 15:34:56 -184.812930 0.369441 BFGS: 12 15:34:56 -184.865197 0.366101 BFGS: 13 15:34:56 -184.910375 0.343102 BFGS: 14 15:34:56 -184.950368 0.341059 BFGS: 15 15:34:56 -184.986277 0.307641 BFGS: 16 15:34:56 -185.020775 0.291720 BFGS: 17 15:34:56 -185.053544 0.305484 BFGS: 18 15:34:56 -185.085275 0.286534 BFGS: 19 15:34:57 -185.113529 0.271194 BFGS: 20 15:34:57 -185.133261 0.292052 BFGS: 21 15:34:57 -185.155176 0.256671 BFGS: 22 15:34:57 -185.169181 0.172678 BFGS: 23 15:34:57 -185.183001 0.153797 BFGS: 24 15:34:58 -185.193016 0.147271 BFGS: 25 15:34:58 -185.200668 0.140483 BFGS: 26 15:34:58 -185.207404 0.129217 BFGS: 27 15:34:58 -185.213300 0.113669 BFGS: 28 15:34:58 -185.218063 0.118522 BFGS: 29 15:34:58 -185.222589 0.119030 BFGS: 30 15:34:58 -185.226968 0.092427 BFGS: 31 15:34:58 -185.231347 0.098626 BFGS: 32 15:34:59 -185.236881 0.129526 BFGS: 33 15:34:59 -185.240537 0.121196 BFGS: 34 15:34:59 -185.246906 0.097502 BFGS: 35 15:34:59 -185.250866 0.090535 BFGS: 36 15:34:59 -185.255629 0.091592 BFGS: 37 15:35:00 -185.259857 0.100854 BFGS: 38 15:35:00 -185.265001 0.102481 BFGS: 39 15:35:00 -185.270437 0.113043 BFGS: 40 15:35:01 -185.275386 0.105606 BFGS: 41 15:35:01 -185.280467 0.096762 BFGS: 42 15:35:01 -185.285339 0.100244 BFGS: 43 15:35:01 -185.289598 0.104295 BFGS: 44 15:35:01 -185.293573 0.097999 BFGS: 45 15:35:01 -185.297089 0.094124 BFGS: 46 15:35:02 -185.301025 0.097042 BFGS: 47 15:35:02 -185.305331 0.097225 BFGS: 48 15:35:02 -185.309810 0.096237 BFGS: 49 15:35:02 -185.313784 0.102479 BFGS: 50 15:35:02 -185.317773 0.109652 BFGS: 51 15:35:02 -185.321187 0.097240 BFGS: 52 15:35:03 -185.324981 0.096174 BFGS: 53 15:35:03 -185.328295 0.096590 BFGS: 54 15:35:03 -185.331201 0.091070 BFGS: 55 15:35:03 -185.334390 0.105945 BFGS: 56 15:35:03 -185.336958 0.098027 BFGS: 57 15:35:03 -185.339723 0.101988 BFGS: 58 15:35:03 -185.342167 0.097640 BFGS: 59 15:35:03 -185.344923 0.090878 BFGS: 60 15:35:04 -185.347772 0.102860 BFGS: 61 15:35:04 -185.350689 0.087872 BFGS: 62 15:35:04 -185.353334 0.075508 BFGS: 63 15:35:04 -185.356208 0.087977 BFGS: 64 15:35:04 -185.358747 0.081616 BFGS: 65 15:35:04 -185.361791 0.078139 BFGS: 66 15:35:04 -185.363735 0.101000 BFGS: 67 15:35:04 -185.366046 0.106322 BFGS: 68 15:35:05 -185.369417 0.093226 BFGS: 69 15:35:05 -185.372047 0.083073 BFGS: 70 15:35:05 -185.374837 0.091479 BFGS: 71 15:35:05 -185.376679 0.070785 BFGS: 72 15:35:05 -185.379431 0.066862 BFGS: 73 15:35:05 -185.381218 0.066974 BFGS: 74 15:35:05 -185.383525 0.073284 BFGS: 75 15:35:05 -185.385281 0.078254 BFGS: 76 15:35:06 -185.386659 0.067159 BFGS: 77 15:35:06 -185.388500 0.054244 BFGS: 78 15:35:06 -185.389713 0.053262 BFGS: 79 15:35:06 -185.391151 0.064566 BFGS: 80 15:35:07 -185.392397 0.067603 BFGS: 81 15:35:07 -185.393722 0.055357 BFGS: 82 15:35:07 -185.394977 0.054758 BFGS: 83 15:35:07 -185.396099 0.049753 BFGS: 84 15:35:08 -185.397236 0.053874 BFGS: 85 15:35:08 -185.398492 0.052641 BFGS: 86 15:35:08 -185.399614 0.080696 BFGS: 87 15:35:08 -185.400697 0.069121 BFGS: 88 15:35:08 -185.402809 0.070635 BFGS: 89 15:35:09 -185.403987 0.066847 BFGS: 90 15:35:09 -185.405943 0.081209 BFGS: 91 15:35:09 -185.407293 0.082461 BFGS: 92 15:35:09 -185.408835 0.067418 BFGS: 93 15:35:09 -185.410064 0.060189 BFGS: 94 15:35:09 -185.411722 0.084055 BFGS: 95 15:35:10 -185.412957 0.088833 BFGS: 96 15:35:10 -185.414139 0.063592 BFGS: 97 15:35:10 -185.415092 0.059674 BFGS: 98 15:35:10 -185.416336 0.059728 BFGS: 99 15:35:11 -185.417281 0.060796 BFGS: 100 15:35:11 -185.418181 0.063343 BFGS: 101 15:35:11 -185.419219 0.053361 BFGS: 102 15:35:12 -185.420220 0.048275 BFGS: 103 15:35:12 -185.421383 0.058761 BFGS: 104 15:35:12 -185.422145 0.057212 BFGS: 105 15:35:12 -185.423397 0.059967 BFGS: 106 15:35:13 -185.424069 0.066277 BFGS: 107 15:35:13 -185.424865 0.063916 BFGS: 108 15:35:13 -185.425524 0.048186 BFGS: 109 15:35:13 -185.426106 0.062611 BFGS: 110 15:35:13 -185.426704 0.047626 BFGS: 111 15:35:13 -185.427491 0.048205 BFGS: 112 15:35:14 -185.428239 0.036007 BFGS: 113 15:35:14 -185.428703 0.033434 BFGS: 114 15:35:14 -185.429237 0.032752 BFGS: 115 15:35:14 -185.429785 0.034952 BFGS: 116 15:35:14 -185.430190 0.028937 BFGS: 117 15:35:14 -185.430640 0.029569 BFGS: 118 15:35:15 -185.431046 0.034945 BFGS: 119 15:35:15 -185.431527 0.046342 BFGS: 120 15:35:15 -185.431933 0.034897 BFGS: 121 15:35:15 -185.432442 0.023839 BFGS: 122 15:35:15 -185.432737 0.024109 BFGS: 123 15:35:15 -185.433274 0.033160 BFGS: 124 15:35:15 -185.433492 0.027360 BFGS: 125 15:35:16 -185.433970 0.024071 BFGS: 126 15:35:16 -185.434282 0.024069 BFGS: 127 15:35:16 -185.434597 0.023065 BFGS: 128 15:35:16 -185.434927 0.020223 BFGS: 129 15:35:16 -185.435131 0.022259 BFGS: 130 15:35:16 -185.435341 0.025612 BFGS: 131 15:35:16 -185.435512 0.025597 BFGS: 132 15:35:16 -185.435662 0.021115 BFGS: 133 15:35:16 -185.435785 0.015653 BFGS: 134 15:35:16 -185.435906 0.012932 BFGS: 135 15:35:16 -185.436009 0.012817 BFGS: 136 15:35:16 -185.436100 0.016029 BFGS: 137 15:35:16 -185.436182 0.016355 BFGS: 138 15:35:16 -185.436273 0.012562 BFGS: 139 15:35:16 -185.436354 0.012693 BFGS: 140 15:35:16 -185.436441 0.014739 BFGS: 141 15:35:16 -185.436523 0.016596 BFGS: 142 15:35:16 -185.436613 0.013444 BFGS: 143 15:35:17 -185.436720 0.015138 BFGS: 144 15:35:17 -185.436834 0.013450 BFGS: 145 15:35:17 -185.436986 0.018104 BFGS: 146 15:35:17 -185.437278 0.033837 BFGS: 147 15:35:17 -185.437867 0.066235 BFGS: 148 15:35:17 -185.438082 0.096045 BFGS: 149 15:35:17 -185.438604 0.055143 BFGS: 150 15:35:17 -185.440820 0.104945 BFGS: 151 15:35:17 -185.442607 0.122394 BFGS: 152 15:35:17 -185.444906 0.139721 BFGS: 153 15:35:17 -185.447003 0.154762 BFGS: 154 15:35:17 -185.449327 0.163866 BFGS: 155 15:35:17 -185.451442 0.162966 BFGS: 156 15:35:17 -185.454346 0.157857 BFGS: 157 15:35:17 -185.456805 0.165455 BFGS: 158 15:35:17 -185.462164 0.186153 BFGS: 159 15:35:17 -185.466974 0.211706 BFGS: 160 15:35:17 -185.473166 0.222573 BFGS: 161 15:35:17 -185.480229 0.221954 BFGS: 162 15:35:17 -185.486100 0.223886 BFGS: 163 15:35:17 -185.494639 0.215569 BFGS: 164 15:35:18 -185.504710 0.230924 BFGS: 165 15:35:18 -185.513123 0.263133 BFGS: 166 15:35:18 -185.521118 0.295542 BFGS: 167 15:35:18 -185.529836 0.338573 BFGS: 168 15:35:18 -185.547449 0.345260 BFGS: 169 15:35:18 -185.563545 0.336707 BFGS: 170 15:35:18 -185.579532 0.318281 BFGS: 171 15:35:18 -185.595112 0.331258 BFGS: 172 15:35:18 -185.609100 0.346055 BFGS: 173 15:35:18 -185.622326 0.347071 BFGS: 174 15:35:18 -185.636582 0.335261 BFGS: 175 15:35:18 -185.651845 0.323265 BFGS: 176 15:35:18 -185.668803 0.335916 BFGS: 177 15:35:18 -185.684733 0.319574 BFGS: 178 15:35:18 -185.702001 0.310917 BFGS: 179 15:35:18 -185.720267 0.300456 BFGS: 180 15:35:18 -185.738231 0.289697 BFGS: 181 15:35:19 -185.755709 0.290404 BFGS: 182 15:35:19 -185.773792 0.286934 BFGS: 183 15:35:19 -185.791850 0.299913 BFGS: 184 15:35:19 -185.811308 0.262075 BFGS: 185 15:35:19 -185.829873 0.264948 BFGS: 186 15:35:19 -185.845674 0.261995 BFGS: 187 15:35:19 -185.863421 0.249940 BFGS: 188 15:35:19 -185.882354 0.235475 BFGS: 189 15:35:19 -185.902753 0.223842 BFGS: 190 15:35:19 -185.922821 0.219927 BFGS: 191 15:35:19 -185.942779 0.217835 BFGS: 192 15:35:19 -185.962497 0.214442 BFGS: 193 15:35:19 -185.981994 0.210604 BFGS: 194 15:35:19 -186.000945 0.211094 BFGS: 195 15:35:19 -186.019917 0.222508 BFGS: 196 15:35:20 -186.036438 0.230939 BFGS: 197 15:35:20 -186.052616 0.240537 BFGS: 198 15:35:20 -186.071834 0.245680 BFGS: 199 15:35:20 -186.095800 0.241970 BFGS: 200 15:35:20 -186.121241 0.236486 BFGS: 201 15:35:20 -186.143041 0.230989 BFGS: 202 15:35:20 -186.172573 0.194725 BFGS: 203 15:35:20 -186.204956 0.221980 BFGS: 204 15:35:20 -186.231596 0.250996 BFGS: 205 15:35:20 -186.255689 0.299966 BFGS: 206 15:35:20 -186.281868 0.292979 BFGS: 207 15:35:20 -186.310673 0.266134 BFGS: 208 15:35:20 -186.344875 0.249480 BFGS: 209 15:35:20 -186.374674 0.241496 BFGS: 210 15:35:20 -186.401025 0.270425 BFGS: 211 15:35:21 -186.432243 0.254353 BFGS: 212 15:35:21 -186.462505 0.264388 BFGS: 213 15:35:21 -186.495388 0.224863 BFGS: 214 15:35:21 -186.527544 0.224587 BFGS: 215 15:35:21 -186.552784 0.195146 BFGS: 216 15:35:21 -186.572626 0.186058 BFGS: 217 15:35:21 -186.593101 0.209102 BFGS: 218 15:35:21 -186.608249 0.210566 BFGS: 219 15:35:21 -186.626403 0.200776 BFGS: 220 15:35:21 -186.640094 0.193017 BFGS: 221 15:35:21 -186.655347 0.186141 BFGS: 222 15:35:21 -186.671058 0.195370 BFGS: 223 15:35:21 -186.686160 0.193078 BFGS: 224 15:35:22 -186.699185 0.207198 BFGS: 225 15:35:22 -186.710187 0.197908 BFGS: 226 15:35:22 -186.721017 0.211587 BFGS: 227 15:35:22 -186.734830 0.201920 BFGS: 228 15:35:22 -186.746160 0.193850 BFGS: 229 15:35:22 -186.758752 0.179413 BFGS: 230 15:35:22 -186.769162 0.181297 BFGS: 231 15:35:22 -186.779731 0.203809 BFGS: 232 15:35:22 -186.790191 0.213676 BFGS: 233 15:35:22 -186.800197 0.207633 BFGS: 234 15:35:22 -186.810834 0.184229 BFGS: 235 15:35:23 -186.821705 0.143869 BFGS: 236 15:35:23 -186.832149 0.138116 BFGS: 237 15:35:23 -186.841304 0.131076 BFGS: 238 15:35:23 -186.848896 0.116850 BFGS: 239 15:35:23 -186.854747 0.099835 BFGS: 240 15:35:23 -186.859060 0.088656 BFGS: 241 15:35:23 -186.863321 0.093146 BFGS: 242 15:35:23 -186.866541 0.086757 BFGS: 243 15:35:23 -186.869127 0.086717 BFGS: 244 15:35:23 -186.870813 0.072558 BFGS: 245 15:35:23 -186.872382 0.059519 BFGS: 246 15:35:24 -186.874122 0.057197 BFGS: 247 15:35:24 -186.875741 0.059155 BFGS: 248 15:35:24 -186.876871 0.058712 BFGS: 249 15:35:24 -186.877782 0.044743 BFGS: 250 15:35:24 -186.878553 0.044645 BFGS: 251 15:35:24 -186.879274 0.045616 BFGS: 252 15:35:24 -186.879870 0.050318 BFGS: 253 15:35:24 -186.880557 0.055445 BFGS: 254 15:35:24 -186.881264 0.051863 BFGS: 255 15:35:24 -186.882107 0.041758 BFGS: 256 15:35:24 -186.882916 0.044948 BFGS: 257 15:35:24 -186.883831 0.048880 BFGS: 258 15:35:24 -186.885344 0.066746 BFGS: 259 15:35:25 -186.885857 0.106400 BFGS: 260 15:35:25 -186.887814 0.081138 BFGS: 261 15:35:25 -186.890011 0.065128 BFGS: 262 15:35:25 -186.893113 0.068706 BFGS: 263 15:35:25 -186.896566 0.090069 BFGS: 264 15:35:25 -186.899750 0.102301 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BFGS: 640 15:36:04 -186.964928 0.000708 BFGS: 641 15:36:04 -186.964928 0.000539 BFGS: 642 15:36:04 -186.964928 0.000716 BFGS: 643 15:36:04 -186.964928 0.000510 BFGS: 644 15:36:04 -186.964928 0.000712 BFGS: 645 15:36:04 -186.964928 0.000539 BFGS: 646 15:36:04 -186.964928 0.000723 BFGS: 647 15:36:04 -186.964928 0.000513 BFGS: 648 15:36:05 -186.964928 0.000716 BFGS: 649 15:36:05 -186.964928 0.000540 BFGS: 650 15:36:05 -186.964928 0.000730 BFGS: 651 15:36:05 -186.964928 0.000515 BFGS: 652 15:36:05 -186.964928 0.000720 BFGS: 653 15:36:05 -186.964928 0.000540 BFGS: 654 15:36:05 -186.964928 0.000736 BFGS: 655 15:36:05 -186.964928 0.000517 BFGS: 656 15:36:05 -186.964928 0.000724 BFGS: 657 15:36:05 -186.964928 0.000541 BFGS: 658 15:36:05 -186.964928 0.000743 BFGS: 659 15:36:05 -186.964928 0.000519 BFGS: 660 15:36:05 -186.964928 0.000728 BFGS: 661 15:36:05 -186.964928 0.000541 BFGS: 662 15:36:05 -186.964928 0.000749 BFGS: 663 15:36:06 -186.964928 0.000520 BFGS: 664 15:36:06 -186.964928 0.000732 BFGS: 665 15:36:06 -186.964928 0.000542 BFGS: 666 15:36:06 -186.964928 0.000755 BFGS: 667 15:36:06 -186.964928 0.000522 BFGS: 668 15:36:06 -186.964928 0.000735 BFGS: 669 15:36:06 -186.964928 0.000542 BFGS: 670 15:36:06 -186.964928 0.000761 BFGS: 671 15:36:06 -186.964928 0.000524 BFGS: 672 15:36:06 -186.964928 0.000739 BFGS: 673 15:36:06 -186.964928 0.000543 BFGS: 674 15:36:06 -186.964928 0.000767 BFGS: 675 15:36:06 -186.964928 0.000526 BFGS: 676 15:36:06 -186.964928 0.000743 BFGS: 677 15:36:06 -186.964928 0.000543 BFGS: 678 15:36:06 -186.964928 0.000773 BFGS: 679 15:36:06 -186.964928 0.000528 BFGS: 680 15:36:07 -186.964928 0.000746 BFGS: 681 15:36:07 -186.964928 0.000544 BFGS: 682 15:36:07 -186.964928 0.000779 BFGS: 683 15:36:07 -186.964928 0.000529 BFGS: 684 15:36:07 -186.964928 0.000750 BFGS: 685 15:36:07 -186.964928 0.000544 BFGS: 686 15:36:07 -186.964928 0.000784 BFGS: 687 15:36:07 -186.964928 0.000531 BFGS: 688 15:36:07 -186.964928 0.000753 BFGS: 689 15:36:07 -186.964928 0.000545 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BFGS: 815 15:36:14 -186.964928 0.000565 BFGS: 816 15:36:14 -186.964928 0.000833 BFGS: 817 15:36:14 -186.964928 0.000559 BFGS: 818 15:36:14 -186.964928 0.000914 BFGS: 819 15:36:14 -186.964928 0.000566 BFGS: 820 15:36:14 -186.964928 0.000835 BFGS: 821 15:36:14 -186.964928 0.000560 BFGS: 822 15:36:14 -186.964928 0.000917 BFGS: 823 15:36:14 -186.964928 0.000566 BFGS: 824 15:36:14 -186.964928 0.000836 BFGS: 825 15:36:14 -186.964928 0.000560 BFGS: 826 15:36:14 -186.964928 0.000919 BFGS: 827 15:36:14 -186.964928 0.000567 BFGS: 828 15:36:14 -186.964928 0.000838 BFGS: 829 15:36:14 -186.964928 0.000560 BFGS: 830 15:36:14 -186.964928 0.000922 BFGS: 831 15:36:15 -186.964928 0.000567 BFGS: 832 15:36:15 -186.964928 0.000839 BFGS: 833 15:36:15 -186.964928 0.000561 BFGS: 834 15:36:15 -186.964928 0.000924 BFGS: 835 15:36:15 -186.964928 0.000568 BFGS: 836 15:36:15 -186.964928 0.000841 BFGS: 837 15:36:15 -186.964928 0.000561 BFGS: 838 15:36:15 -186.964928 0.000927 BFGS: 839 15:36:15 -186.964928 0.000569 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9823 15:42:47 -186.964928 0.000584 BFGS: 9824 15:42:47 -186.964928 0.000888 BFGS: 9825 15:42:47 -186.964928 0.000570 BFGS: 9826 15:42:47 -186.964928 0.000987 BFGS: 9827 15:42:47 -186.964928 0.000584 BFGS: 9828 15:42:48 -186.964928 0.000888 BFGS: 9829 15:42:48 -186.964928 0.000570 BFGS: 9830 15:42:48 -186.964928 0.000987 BFGS: 9831 15:42:48 -186.964928 0.000584 BFGS: 9832 15:42:48 -186.964928 0.000888 BFGS: 9833 15:42:48 -186.964928 0.000570 BFGS: 9834 15:42:48 -186.964928 0.000987 BFGS: 9835 15:42:48 -186.964928 0.000584 BFGS: 9836 15:42:48 -186.964928 0.000888 BFGS: 9837 15:42:48 -186.964928 0.000570 BFGS: 9838 15:42:48 -186.964928 0.000987 BFGS: 9839 15:42:48 -186.964928 0.000584 BFGS: 9840 15:42:48 -186.964928 0.000888 BFGS: 9841 15:42:48 -186.964928 0.000570 BFGS: 9842 15:42:48 -186.964928 0.000987 BFGS: 9843 15:42:48 -186.964928 0.000584 BFGS: 9844 15:42:48 -186.964928 0.000888 BFGS: 9845 15:42:48 -186.964928 0.000570 BFGS: 9846 15:42:48 -186.964928 0.000987 BFGS: 9847 15:42:48 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0.000584 BFGS: 9872 15:42:49 -186.964928 0.000888 BFGS: 9873 15:42:49 -186.964928 0.000570 BFGS: 9874 15:42:50 -186.964928 0.000987 BFGS: 9875 15:42:50 -186.964928 0.000584 BFGS: 9876 15:42:50 -186.964928 0.000888 BFGS: 9877 15:42:50 -186.964928 0.000570 BFGS: 9878 15:42:50 -186.964928 0.000987 BFGS: 9879 15:42:50 -186.964928 0.000584 BFGS: 9880 15:42:50 -186.964928 0.000888 BFGS: 9881 15:42:50 -186.964928 0.000570 BFGS: 9882 15:42:50 -186.964928 0.000987 BFGS: 9883 15:42:50 -186.964928 0.000584 BFGS: 9884 15:42:50 -186.964928 0.000888 BFGS: 9885 15:42:50 -186.964928 0.000570 BFGS: 9886 15:42:50 -186.964928 0.000987 BFGS: 9887 15:42:50 -186.964928 0.000584 BFGS: 9888 15:42:50 -186.964928 0.000888 BFGS: 9889 15:42:50 -186.964928 0.000570 BFGS: 9890 15:42:50 -186.964928 0.000987 BFGS: 9891 15:42:50 -186.964928 0.000584 BFGS: 9892 15:42:50 -186.964928 0.000888 BFGS: 9893 15:42:50 -186.964928 0.000570 BFGS: 9894 15:42:50 -186.964928 0.000987 BFGS: 9895 15:42:50 -186.964928 0.000584 BFGS: 9896 15:42:50 -186.964928 0.000888 BFGS: 9897 15:42:50 -186.964928 0.000570 BFGS: 9898 15:42:50 -186.964928 0.000987 BFGS: 9899 15:42:51 -186.964928 0.000584 BFGS: 9900 15:42:51 -186.964928 0.000888 BFGS: 9901 15:42:51 -186.964928 0.000570 BFGS: 9902 15:42:51 -186.964928 0.000987 BFGS: 9903 15:42:51 -186.964928 0.000584 BFGS: 9904 15:42:51 -186.964928 0.000888 BFGS: 9905 15:42:51 -186.964928 0.000570 BFGS: 9906 15:42:51 -186.964928 0.000987 BFGS: 9907 15:42:51 -186.964928 0.000584 BFGS: 9908 15:42:51 -186.964928 0.000888 BFGS: 9909 15:42:51 -186.964928 0.000570 BFGS: 9910 15:42:51 -186.964928 0.000987 BFGS: 9911 15:42:51 -186.964928 0.000584 BFGS: 9912 15:42:51 -186.964928 0.000888 BFGS: 9913 15:42:51 -186.964928 0.000570 BFGS: 9914 15:42:51 -186.964928 0.000987 BFGS: 9915 15:42:51 -186.964928 0.000584 BFGS: 9916 15:42:51 -186.964928 0.000888 BFGS: 9917 15:42:51 -186.964928 0.000570 BFGS: 9918 15:42:51 -186.964928 0.000987 BFGS: 9919 15:42:51 -186.964928 0.000584 BFGS: 9920 15:42:51 -186.964928 0.000888 BFGS: 9921 15:42:51 -186.964928 0.000570 BFGS: 9922 15:42:51 -186.964928 0.000987 BFGS: 9923 15:42:51 -186.964928 0.000584 BFGS: 9924 15:42:51 -186.964928 0.000888 BFGS: 9925 15:42:51 -186.964928 0.000570 BFGS: 9926 15:42:52 -186.964928 0.000987 BFGS: 9927 15:42:52 -186.964928 0.000584 BFGS: 9928 15:42:52 -186.964928 0.000888 BFGS: 9929 15:42:52 -186.964928 0.000570 BFGS: 9930 15:42:52 -186.964928 0.000987 BFGS: 9931 15:42:52 -186.964928 0.000584 BFGS: 9932 15:42:52 -186.964928 0.000888 BFGS: 9933 15:42:52 -186.964928 0.000570 BFGS: 9934 15:42:52 -186.964928 0.000987 BFGS: 9935 15:42:52 -186.964928 0.000584 BFGS: 9936 15:42:52 -186.964928 0.000888 BFGS: 9937 15:42:52 -186.964928 0.000570 BFGS: 9938 15:42:52 -186.964928 0.000987 BFGS: 9939 15:42:52 -186.964928 0.000584 BFGS: 9940 15:42:52 -186.964928 0.000888 BFGS: 9941 15:42:52 -186.964928 0.000570 BFGS: 9942 15:42:52 -186.964928 0.000987 BFGS: 9943 15:42:52 -186.964928 0.000584 BFGS: 9944 15:42:52 -186.964928 0.000888 BFGS: 9945 15:42:52 -186.964928 0.000570 BFGS: 9946 15:42:52 -186.964928 0.000987 BFGS: 9947 15:42:52 -186.964928 0.000584 BFGS: 9948 15:42:52 -186.964928 0.000888 BFGS: 9949 15:42:52 -186.964928 0.000570 BFGS: 9950 15:42:52 -186.964928 0.000987 BFGS: 9951 15:42:52 -186.964928 0.000584 BFGS: 9952 15:42:52 -186.964928 0.000888 BFGS: 9953 15:42:53 -186.964928 0.000570 BFGS: 9954 15:42:53 -186.964928 0.000987 BFGS: 9955 15:42:53 -186.964928 0.000584 BFGS: 9956 15:42:53 -186.964928 0.000888 BFGS: 9957 15:42:53 -186.964928 0.000570 BFGS: 9958 15:42:53 -186.964928 0.000987 BFGS: 9959 15:42:53 -186.964928 0.000584 BFGS: 9960 15:42:53 -186.964928 0.000888 BFGS: 9961 15:42:53 -186.964928 0.000570 BFGS: 9962 15:42:53 -186.964928 0.000987 BFGS: 9963 15:42:53 -186.964928 0.000584 BFGS: 9964 15:42:53 -186.964928 0.000888 BFGS: 9965 15:42:53 -186.964928 0.000570 BFGS: 9966 15:42:53 -186.964928 0.000987 BFGS: 9967 15:42:53 -186.964928 0.000584 BFGS: 9968 15:42:53 -186.964928 0.000888 BFGS: 9969 15:42:53 -186.964928 0.000570 BFGS: 9970 15:42:53 -186.964928 0.000987 BFGS: 9971 15:42:53 -186.964928 0.000584 BFGS: 9972 15:42:53 -186.964928 0.000888 BFGS: 9973 15:42:53 -186.964928 0.000570 BFGS: 9974 15:42:53 -186.964928 0.000987 BFGS: 9975 15:42:53 -186.964928 0.000584 BFGS: 9976 15:42:53 -186.964928 0.000888 BFGS: 9977 15:42:53 -186.964928 0.000570 BFGS: 9978 15:42:53 -186.964928 0.000987 BFGS: 9979 15:42:53 -186.964928 0.000584 BFGS: 9980 15:42:54 -186.964928 0.000888 BFGS: 9981 15:42:54 -186.964928 0.000570 BFGS: 9982 15:42:54 -186.964928 0.000987 BFGS: 9983 15:42:54 -186.964928 0.000584 BFGS: 9984 15:42:54 -186.964928 0.000888 BFGS: 9985 15:42:54 -186.964928 0.000570 BFGS: 9986 15:42:54 -186.964928 0.000987 BFGS: 9987 15:42:54 -186.964928 0.000584 BFGS: 9988 15:42:54 -186.964928 0.000888 BFGS: 9989 15:42:54 -186.964928 0.000570 BFGS: 9990 15:42:54 -186.964928 0.000987 BFGS: 9991 15:42:54 -186.964928 0.000584 BFGS: 9992 15:42:54 -186.964928 0.000888 BFGS: 9993 15:42:54 -186.964928 0.000570 BFGS: 9994 15:42:54 -186.964928 0.000987 BFGS: 9995 15:42:54 -186.964928 0.000584 BFGS: 9996 15:42:54 -186.964928 0.000888 BFGS: 9997 15:42:54 -186.964928 0.000570 BFGS: 9998 15:42:54 -186.964928 0.000987 BFGS: 9999 15:42:54 -186.964928 0.000584 BFGS: 10000 15:42:54 -186.964928 0.000888 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0009365268144132429 eV/Angstrom Maximum stress component: 5.873724675686977e-06 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 = [[0.53403759 0.96724543 0.81231531] [0.26459112 0.53516208 0.96897833] [0.97327662 0.10822514 0.29414802] [0.62759243 0.94419413 0.0755267 ] [0.9454842 0.52660342 0.83846696] [0.65462107 0.46775242 0.76313414] [0.44575498 0.10937629 0.4788626 ] [0.99782616 0.74768536 0.49135425] [0.09942028 0.73120446 0.96256254] [0.96119903 0.85003029 0.27768574] [0.86844121 0.37215337 0.00529444] [0.11826556 0.33984626 0.05761309] [0.7779637 0.01413737 0.90756838] [0.33878403 0.07887264 0.90106585] [0.322094 0.00203042 0.1097807 ] [0.02485452 0.92033232 0.68624717] [0.00706268 0.16345272 0.7029658 ] [0.19688068 0.40621102 0.52849762] [0.54879478 0.4510206 0.18139436] [0.32351129 0.47412127 0.20981492] [0.45844238 0.57568437 0.84584555] [0.50740288 0.81763837 0.38269228] [0.55305031 0.81854232 0.60989073] [0.46381361 0.19094168 0.72176059] [0.80032009 0.58149433 0.48926795] [0.77685833 0.33427448 0.46290986] [0.22052203 0.6469967 0.50739843] [0.6550808 0.24984262 0.61636281] [0.99714902 0.25740019 0.50348395] [0.52234022 0.02668902 0.26954721] [0.67165462 0.52849181 0.00758209] [0.17316107 0.14893766 0.19688215] [0.7556758 0.74234757 0.15259851] [0.82540901 0.21858607 0.79891114] [0.22566964 0.86013359 0.82508594] [0.65253262 0.65626574 0.31293455] [0.30258503 0.29822847 0.3717491 ] [0.65044862 0.24342466 0.25902678] [0.36972366 0.74517277 0.70268966] [0.89368703 0.82101586 0.82699935] [0.18670982 0.26623725 0.85929838] [0.15754391 0.83930344 0.17804142] [0.7909222 0.16896595 0.11419959] [0.32453469 0.38130584 0.73856368] [0.73676519 0.6757449 0.67573136] [0.2975415 0.69667732 0.31727003]] cellpar = Cell([[9.982068330507623, -0.10926222108810806, -0.8476446057815965], [-0.16346329884392338, 9.427102024721428, 0.052371944815210326], [-1.207001274887358, -0.8753137852691822, 10.296461211703322]]) forces = [[ 9.02424546e-08 -2.54694797e-07 -9.61804884e-08] [-2.00339317e-08 -3.12940700e-08 -1.43641387e-07] [-5.46685394e-08 -4.23102237e-08 -7.58742581e-08] [ 1.64332416e-08 -7.71297253e-08 -8.01543794e-08] [ 9.36526814e-04 1.87859432e-04 7.89763483e-05] [-2.44488464e-07 -2.54295470e-07 -1.25535782e-07] [-5.49511059e-08 -8.17618687e-08 1.06600046e-08] [ 1.79868546e-07 -5.71155000e-09 1.55770521e-09] [-1.15367403e-07 1.65648998e-06 -3.22052386e-07] [ 9.69080537e-08 8.23653648e-08 1.43669440e-07] [-1.04277715e-07 -2.10142797e-07 8.79938955e-08] [ 3.90651354e-07 1.49897125e-07 -1.74383266e-07] [-3.96080244e-08 1.00469026e-07 -1.71195152e-07] [ 3.22084625e-10 9.85859597e-08 -3.28468510e-07] [-2.42067391e-07 -3.51966306e-07 -2.27992073e-07] [-1.78535563e-07 -3.83978625e-07 5.84366344e-07] [ 1.70541780e-07 -4.50330506e-08 2.59088658e-07] [ 3.90441341e-07 1.42374016e-07 9.35586624e-07] [-7.01721222e-07 1.36107180e-07 -1.18312417e-07] [-1.09530982e-07 -1.62847528e-07 -3.57489443e-07] [-3.07253580e-07 4.87944350e-07 3.78559053e-07] [-9.87115628e-08 2.54084189e-07 1.22022356e-07] [-8.97467004e-08 -6.01694538e-08 -5.02723270e-08] [-3.31100446e-07 -5.77533925e-08 -1.48304310e-07] [-2.30989104e-06 -1.04519508e-06 1.18654636e-06] [-4.60362126e-08 -1.30591882e-08 -6.62583379e-08] [-1.19662248e-07 -1.06346571e-07 -3.58253321e-08] [ 1.72421423e-07 -1.73613045e-08 -2.02594694e-08] [-3.27205300e-07 -4.94329856e-07 -6.33450981e-07] [ 1.53464892e-07 5.99218290e-09 3.10697508e-08] [ 2.21432228e-08 3.40622375e-07 -3.41644048e-07] [-1.82097704e-07 3.42648790e-07 -4.14790151e-08] [-1.41950844e-06 -1.45377585e-06 -1.36853612e-06] [ 7.80998348e-08 -1.82411495e-07 1.68024452e-07] [-1.02247028e-06 -2.82179360e-07 5.89261968e-07] [-1.37299096e-07 -9.21871136e-08 -9.40728091e-08] [-4.71669473e-08 3.43217528e-09 -1.89469691e-07] [-1.54773557e-07 -1.76953782e-07 1.46385414e-07] [ 5.67597903e-08 -3.90814796e-08 -2.56093799e-07] [ 1.61395803e-06 -5.99514115e-07 8.14659031e-07] [-1.68132463e-07 5.91164765e-07 -1.04423905e-07] [-1.09092117e-07 -7.95371362e-07 -1.23340758e-06] [ 2.20009597e-07 3.38024644e-07 1.43528334e-07] [-9.31753221e-04 -1.85417546e-04 -7.79522674e-05] [ 3.00367810e-07 1.31714355e-08 -1.06350892e-07] [ 9.17155447e-09 1.31596201e-07 2.84067947e-07]] stress = [-5.87372468e-06 -2.28719224e-07 -2.87158929e-08 -1.04289832e-07 -4.95632561e-07 -1.17329197e-06] energy per atom = -4.064454958370105 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0