element(s): ['Al', 'Mg', 'Si'] AFLOW prototype label: AB4C6_mC22_12_a_2i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.4186', '0.22139525', '0.41194133', '87.8558', '0.83237057', '0.99008813', '0.91940859', '0.40532283', '0.55123525', '0.24741886', '0.71186589', '0.71180139', '0.69069224', '0.34613745'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Mg', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.16762943 0. 0.00991187] [0.08059141 0. 0.59467717] [0.44876475 0. 0.75258114] [0.28813411 0. 0.28819861] [0.30930776 0. 0.65386255]] spacegroup = 12 cell = [[16.4186, 0, 0], [0, 3.635, 0], [0.25305374960087, 0, 6.7587643878014]] ========================================= Step Time Energy fmax BFGS: 0 10:56:28 -104.684996 7.5739 BFGS: 1 10:56:29 -107.122576 7.6351 BFGS: 2 10:56:29 -109.489164 7.6685 BFGS: 3 10:56:29 -111.743542 7.6865 BFGS: 4 10:56:29 -113.755602 7.6749 BFGS: 5 10:56:29 -115.511292 7.6127 BFGS: 6 10:56:29 -117.083521 7.5083 BFGS: 7 10:56:29 -118.528928 7.3964 BFGS: 8 10:56:29 -119.893711 7.2932 BFGS: 9 10:56:29 -121.207717 7.1989 BFGS: 10 10:56:29 -122.485472 7.1132 BFGS: 11 10:56:29 -123.733102 7.0341 BFGS: 12 10:56:29 -124.951509 6.9611 BFGS: 13 10:56:29 -126.140169 6.8855 BFGS: 14 10:56:29 -127.300577 6.8067 BFGS: 15 10:56:29 -128.432486 6.7221 BFGS: 16 10:56:29 -129.536958 6.6304 BFGS: 17 10:56:30 -130.614216 6.5295 BFGS: 18 10:56:30 -131.664733 6.4266 BFGS: 19 10:56:30 -132.688577 6.3083 BFGS: 20 10:56:30 -133.686983 6.1900 BFGS: 21 10:56:30 -134.661827 6.0513 BFGS: 22 10:56:30 -135.613533 5.9166 BFGS: 23 10:56:30 -136.545844 5.7555 BFGS: 24 10:56:30 -137.458037 5.6187 BFGS: 25 10:56:30 -138.355334 5.4301 BFGS: 26 10:56:30 -139.234028 5.2919 BFGS: 27 10:56:30 -140.100849 5.0828 BFGS: 28 10:56:30 -140.949425 4.9284 BFGS: 29 10:56:30 -141.780315 4.7184 BFGS: 30 10:56:30 -142.588503 4.5335 BFGS: 31 10:56:30 -143.370769 4.3175 BFGS: 32 10:56:30 -144.122444 4.1164 BFGS: 33 10:56:30 -144.841359 3.9010 BFGS: 34 10:56:30 -145.528171 3.7090 BFGS: 35 10:56:30 -146.186274 3.5022 BFGS: 36 10:56:30 -146.821517 3.3144 BFGS: 37 10:56:31 -147.438633 3.1297 BFGS: 38 10:56:31 -148.044583 3.2292 BFGS: 39 10:56:31 -148.643425 3.4116 BFGS: 40 10:56:31 -149.239825 3.5888 BFGS: 41 10:56:31 -149.835470 3.7561 BFGS: 42 10:56:32 -150.432658 3.9206 BFGS: 43 10:56:32 -151.030194 4.0800 BFGS: 44 10:56:32 -151.630040 4.2335 BFGS: 45 10:56:32 -152.229993 4.3847 BFGS: 46 10:56:32 -152.830665 4.5300 BFGS: 47 10:56:32 -153.431486 4.6718 BFGS: 48 10:56:32 -154.031614 4.8103 BFGS: 49 10:56:33 -154.630633 4.9466 BFGS: 50 10:56:33 -155.228896 5.3587 BFGS: 51 10:56:33 -155.825220 5.8339 BFGS: 52 10:56:33 -156.420020 6.3263 BFGS: 53 10:56:33 -157.012530 6.8230 BFGS: 54 10:56:33 -157.602888 7.3394 BFGS: 55 10:56:33 -158.190489 7.8616 BFGS: 56 10:56:33 -158.776479 8.3979 BFGS: 57 10:56:33 -159.358762 8.9394 BFGS: 58 10:56:34 -159.937911 9.4980 BFGS: 59 10:56:34 -160.513573 10.0575 BFGS: 60 10:56:34 -161.086004 10.6329 BFGS: 61 10:56:34 -161.654741 11.2080 BFGS: 62 10:56:34 -162.220128 11.7978 BFGS: 63 10:56:34 -162.781907 12.3852 BFGS: 64 10:56:35 -163.340403 12.9828 BFGS: 65 10:56:35 -163.894804 13.5810 BFGS: 66 10:56:35 -164.446365 14.1891 BFGS: 67 10:56:35 -164.994821 14.7895 BFGS: 68 10:56:35 -165.539862 15.4049 BFGS: 69 10:56:35 -166.081451 16.0086 BFGS: 70 10:56:36 -166.619806 16.6264 BFGS: 71 10:56:36 -167.155140 17.2272 BFGS: 72 10:56:36 -167.686465 17.8419 BFGS: 73 10:56:36 -168.214221 18.4364 BFGS: 74 10:56:37 -168.738592 19.0442 BFGS: 75 10:56:37 -169.259943 19.6254 BFGS: 76 10:56:37 -169.777155 20.2164 BFGS: 77 10:56:37 -170.290041 20.7777 BFGS: 78 10:56:37 -170.798264 21.3457 BFGS: 79 10:56:38 -171.301559 21.8769 BFGS: 80 10:56:38 -171.799507 22.4152 BFGS: 81 10:56:38 -172.292393 22.9050 BFGS: 82 10:56:38 -172.779542 23.4039 BFGS: 83 10:56:38 -173.259928 23.8485 BFGS: 84 10:56:39 -173.733696 24.2962 BFGS: 85 10:56:39 -174.199785 24.6771 BFGS: 86 10:56:39 -174.658131 25.0614 BFGS: 87 10:56:39 -175.108650 25.3679 BFGS: 88 10:56:39 -175.551016 25.6810 BFGS: 89 10:56:40 -175.985458 25.9023 BFGS: 90 10:56:40 -176.411910 26.1342 BFGS: 91 10:56:40 -176.830750 26.2635 BFGS: 92 10:56:40 -177.242071 26.4118 BFGS: 93 10:56:40 -177.646655 26.4422 BFGS: 94 10:56:40 -178.045300 26.4977 BFGS: 95 10:56:40 -178.438874 26.4335 BFGS: 96 10:56:40 -178.827923 26.3943 BFGS: 97 10:56:41 -179.213966 26.2456 BFGS: 98 10:56:41 -179.596729 26.1181 BFGS: 99 10:56:41 -179.977785 25.8971 BFGS: 100 10:56:41 -180.357028 25.6917 BFGS: 101 10:56:41 -180.735886 25.4102 BFGS: 102 10:56:41 -181.113700 25.1382 BFGS: 103 10:56:41 -181.491448 24.8068 BFGS: 104 10:56:41 -181.869236 24.4788 BFGS: 105 10:56:42 -182.247954 24.1050 BFGS: 106 10:56:42 -182.625181 23.7286 BFGS: 107 10:56:42 -183.002781 23.3176 BFGS: 108 10:56:42 -183.381094 22.8952 BFGS: 109 10:56:42 -183.760410 22.4434 BFGS: 110 10:56:42 -184.140546 21.9776 BFGS: 111 10:56:42 -184.521764 21.4880 BFGS: 112 10:56:42 -184.903754 20.9819 BFGS: 113 10:56:43 -185.286760 20.4547 BFGS: 114 10:56:43 -185.670860 19.9104 BFGS: 115 10:56:43 -186.055816 19.3453 BFGS: 116 10:56:43 -186.441932 18.7642 BFGS: 117 10:56:43 -186.829551 18.1648 BFGS: 118 10:56:43 -187.218655 17.5471 BFGS: 119 10:56:43 -187.609375 16.9129 BFGS: 120 10:56:43 -188.001985 16.2601 BFGS: 121 10:56:43 -188.396898 15.5931 BFGS: 122 10:56:44 -188.792801 14.9092 BFGS: 123 10:56:44 -189.191584 14.2174 BFGS: 124 10:56:44 -189.592733 13.5000 BFGS: 125 10:56:44 -189.997329 12.7801 BFGS: 126 10:56:44 -190.405443 12.0305 BFGS: 127 10:56:44 -190.816620 11.2856 BFGS: 128 10:56:44 -191.230824 10.5101 BFGS: 129 10:56:44 -191.649936 9.7488 BFGS: 130 10:56:45 -192.073437 9.2452 BFGS: 131 10:56:45 -192.502462 9.2322 BFGS: 132 10:56:45 -192.936425 9.2045 BFGS: 133 10:56:45 -193.376548 9.1791 BFGS: 134 10:56:45 -193.823173 9.1379 BFGS: 135 10:56:45 -194.275328 9.0990 BFGS: 136 10:56:45 -194.733260 9.0480 BFGS: 137 10:56:45 -195.199470 9.0738 BFGS: 138 10:56:45 -195.673493 9.1522 BFGS: 139 10:56:45 -196.156125 9.2235 BFGS: 140 10:56:46 -196.648396 9.2868 BFGS: 141 10:56:46 -197.151187 9.3416 BFGS: 142 10:56:46 -197.664977 9.3868 BFGS: 143 10:56:46 -198.190130 9.4222 BFGS: 144 10:56:46 -198.727492 9.4461 BFGS: 145 10:56:46 -199.278074 9.4587 BFGS: 146 10:56:47 -199.842220 9.4571 BFGS: 147 10:56:47 -200.421150 9.4401 BFGS: 148 10:56:47 -201.015570 9.4065 BFGS: 149 10:56:48 -201.625362 9.3549 BFGS: 150 10:56:48 -202.250027 9.2826 BFGS: 151 10:56:48 -202.866172 9.1905 BFGS: 152 10:56:48 -203.474032 9.0777 BFGS: 153 10:56:49 -204.072547 9.6659 BFGS: 154 10:56:49 -204.662043 10.2165 BFGS: 155 10:56:50 -205.241921 10.6978 BFGS: 156 10:56:50 -205.811834 11.1309 BFGS: 157 10:56:50 -206.370318 11.5011 BFGS: 158 10:56:50 -206.916526 11.8328 BFGS: 159 10:56:50 -207.450344 12.0926 BFGS: 160 10:56:51 -207.970207 12.3185 BFGS: 161 10:56:51 -208.475731 12.4748 BFGS: 162 10:56:51 -208.964422 12.5988 BFGS: 163 10:56:51 -209.436530 12.6647 BFGS: 164 10:56:52 -209.889783 12.6985 BFGS: 165 10:56:52 -210.323641 12.6847 BFGS: 166 10:56:52 -210.736415 12.6406 BFGS: 167 10:56:52 -211.128170 12.5580 BFGS: 168 10:56:52 -211.497320 12.4480 BFGS: 169 10:56:52 -211.844178 12.3100 BFGS: 170 10:56:53 -212.166108 12.1548 BFGS: 171 10:56:53 -212.464828 11.9778 BFGS: 172 10:56:53 -212.739901 11.7864 BFGS: 173 10:56:53 -212.991954 11.5800 BFGS: 174 10:56:54 -213.222063 11.3649 BFGS: 175 10:56:54 -213.430968 11.1424 BFGS: 176 10:56:54 -213.620377 10.9157 BFGS: 177 10:56:54 -213.792559 10.6865 BFGS: 178 10:56:54 -213.950422 10.4566 BFGS: 179 10:56:55 -214.096329 10.2279 BFGS: 180 10:56:55 -214.233457 10.0048 BFGS: 181 10:56:55 -214.364396 9.7805 BFGS: 182 10:56:55 -214.491594 9.5593 BFGS: 183 10:56:56 -214.617053 9.3407 BFGS: 184 10:56:56 -214.742384 9.1281 BFGS: 185 10:56:56 -214.868459 8.9142 BFGS: 186 10:56:57 -214.995844 8.7014 BFGS: 187 10:56:57 -215.124978 8.4885 BFGS: 188 10:56:57 -215.256026 8.2749 BFGS: 189 10:56:57 -215.389058 8.0598 BFGS: 190 10:56:57 -215.523843 7.8435 BFGS: 191 10:56:57 -215.660320 7.6237 BFGS: 192 10:56:57 -215.798422 7.3998 BFGS: 193 10:56:58 -215.937475 7.1711 BFGS: 194 10:56:58 -216.077366 6.9371 BFGS: 195 10:56:58 -216.217834 6.6981 BFGS: 196 10:56:58 -216.358612 6.4538 BFGS: 197 10:56:58 -216.499017 6.2030 BFGS: 198 10:56:58 -216.638695 5.9432 BFGS: 199 10:56:59 -216.777336 5.6758 BFGS: 200 10:56:59 -216.914690 5.3981 BFGS: 201 10:56:59 -217.050001 5.1145 BFGS: 202 10:56:59 -217.182437 4.8192 BFGS: 203 10:56:59 -217.311500 4.5133 BFGS: 204 10:56:59 -217.436347 4.1963 BFGS: 205 10:56:59 -217.556186 3.8700 BFGS: 206 10:57:00 -217.669387 3.5266 BFGS: 207 10:57:00 -217.775306 3.1687 BFGS: 208 10:57:00 -217.872219 2.7934 BFGS: 209 10:57:01 -217.957755 2.3982 BFGS: 210 10:57:01 -218.030157 1.9804 BFGS: 211 10:57:01 -218.086502 1.5300 BFGS: 212 10:57:01 -218.121619 1.0520 BFGS: 213 10:57:01 -218.132393 0.8080 BFGS: 214 10:57:02 -218.138977 0.7723 BFGS: 215 10:57:02 -218.151206 0.8675 BFGS: 216 10:57:02 -218.156192 1.0237 BFGS: 217 10:57:02 -218.158626 1.1281 BFGS: 218 10:57:03 -218.161616 1.2113 BFGS: 219 10:57:03 -218.167360 1.2808 BFGS: 220 10:57:03 -218.176233 1.3255 BFGS: 221 10:57:04 -218.185330 1.2336 BFGS: 222 10:57:04 -218.196660 1.0054 BFGS: 223 10:57:04 -218.202063 0.8911 BFGS: 224 10:57:04 -218.211192 0.7531 BFGS: 225 10:57:04 -218.220402 0.6692 BFGS: 226 10:57:04 -218.229481 0.6366 BFGS: 227 10:57:05 -218.237841 0.6206 BFGS: 228 10:57:05 -218.245019 0.5824 BFGS: 229 10:57:05 -218.249808 0.5058 BFGS: 230 10:57:05 -218.253443 0.4026 BFGS: 231 10:57:05 -218.256251 0.3092 BFGS: 232 10:57:06 -218.259548 0.2050 BFGS: 233 10:57:06 -218.262507 0.1823 BFGS: 234 10:57:06 -218.264046 0.1325 BFGS: 235 10:57:06 -218.264503 0.0572 BFGS: 236 10:57:06 -218.264638 0.0443 BFGS: 237 10:57:06 -218.264707 0.0268 BFGS: 238 10:57:06 -218.264760 0.0181 BFGS: 239 10:57:07 -218.264786 0.0107 BFGS: 240 10:57:07 -218.264796 0.0064 BFGS: 241 10:57:07 -218.264798 0.0024 BFGS: 242 10:57:07 -218.264798 0.0005 BFGS: 243 10:57:08 -218.264798 0.0001 BFGS: 244 10:57:08 -218.264798 0.0001 BFGS: 245 10:57:08 -218.264798 0.0000 BFGS: 246 10:57:08 -218.264798 0.0000 BFGS: 247 10:57:08 -218.264798 0.0000 BFGS: 248 10:57:08 -218.264798 0.0000 BFGS: 249 10:57:09 -218.264798 0.0000 BFGS: 250 10:57:09 -218.264798 0.0000 BFGS: 251 10:57:09 -218.264798 0.0000 Minimization converged after 251 steps. Maximum force component: 3.307051123640439e-09 eV/Angstrom Maximum stress component: 1.0374073610175435e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [1.49297328e-01 0.00000000e+00 9.85887136e-01] [8.50702672e-01 0.00000000e+00 1.41128640e-02] [6.49297328e-01 5.00000000e-01 9.85887136e-01] [3.50702672e-01 5.00000000e-01 1.41128640e-02] [9.08651778e-02 6.14170849e-33 6.34426045e-01] [9.09134822e-01 2.38844219e-32 3.65573955e-01] [5.90865178e-01 5.00000000e-01 6.34426045e-01] [4.09134822e-01 5.00000000e-01 3.65573955e-01] [4.62377306e-01 0.00000000e+00 6.80167603e-01] [5.37622694e-01 0.00000000e+00 3.19832397e-01] [9.62377306e-01 5.00000000e-01 6.80167603e-01] [3.76226942e-02 5.00000000e-01 3.19832397e-01] [2.82071507e-01 0.00000000e+00 3.49739663e-01] [7.17928493e-01 0.00000000e+00 6.50260337e-01] [7.82071507e-01 5.00000000e-01 3.49739663e-01] [2.17928493e-01 5.00000000e-01 6.50260337e-01] [3.29829765e-01 1.09185929e-32 6.78453182e-01] [6.70170235e-01 1.91075375e-32 3.21546818e-01] [8.29829765e-01 5.00000000e-01 6.78453182e-01] [1.70170235e-01 5.00000000e-01 3.21546818e-01]] cellpar = Cell([[16.396725566203045, -6.741630316781537e-17, 1.0311635484693935], [-1.3001095941235383e-17, 2.257791236784076, 7.145725010836104e-19], [0.542882227644838, -1.4745797457572153e-17, 5.781772322260377]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.73490618e-10 -8.56972941e-27 3.25429895e-09] [-3.73490618e-10 8.56972941e-27 -3.25429895e-09] [ 3.73490618e-10 -8.56972941e-27 3.25429895e-09] [-3.73490618e-10 8.56972941e-27 -3.25429895e-09] [ 8.44046813e-10 1.82779518e-27 -2.38039917e-09] [-8.44046813e-10 -1.82779518e-27 2.38039917e-09] [ 8.44046813e-10 1.82779518e-27 -2.38039917e-09] [-8.44046813e-10 -1.82779518e-27 2.38039917e-09] [ 3.30705112e-09 -7.29989134e-27 -2.68441277e-09] [-3.30705112e-09 7.29989134e-27 2.68441277e-09] [ 3.30705112e-09 -7.29989134e-27 -2.68441277e-09] [-3.30705112e-09 7.29989134e-27 2.68441277e-09] [ 2.59125934e-09 -9.45008801e-27 -3.90072832e-10] [-2.59125934e-09 9.45008801e-27 3.90072832e-10] [ 2.59125934e-09 -9.45008801e-27 -3.90072832e-10] [-2.59125934e-09 9.45008801e-27 3.90072832e-10] [ 4.41246509e-10 -1.18391314e-27 -2.61753520e-10] [-4.41246509e-10 1.18391314e-27 2.61753520e-10] [ 4.41246509e-10 -1.18391314e-27 -2.61753520e-10] [-4.41246509e-10 1.18391314e-27 2.61753520e-10]] stress = [-6.56252109e-11 -1.03740736e-10 3.92949829e-11 -2.24357779e-26 -4.36266011e-11 2.42629095e-26] energy per atom = -9.92112720430719 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0