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 16:02:13 -104.684996 7.573869 BFGS: 1 16:02:13 -107.122576 7.635127 BFGS: 2 16:02:13 -109.489164 7.668526 BFGS: 3 16:02:13 -111.743542 7.686543 BFGS: 4 16:02:13 -113.755602 7.674869 BFGS: 5 16:02:13 -115.511292 7.612722 BFGS: 6 16:02:14 -117.083521 7.508301 BFGS: 7 16:02:14 -118.528928 7.396371 BFGS: 8 16:02:14 -119.893711 7.293216 BFGS: 9 16:02:14 -121.207717 7.198933 BFGS: 10 16:02:14 -122.485472 7.113242 BFGS: 11 16:02:14 -123.733102 7.034071 BFGS: 12 16:02:14 -124.951509 6.961074 BFGS: 13 16:02:14 -126.140169 6.885486 BFGS: 14 16:02:14 -127.300577 6.806654 BFGS: 15 16:02:14 -128.432486 6.722117 BFGS: 16 16:02:14 -129.536958 6.630364 BFGS: 17 16:02:14 -130.614216 6.529524 BFGS: 18 16:02:14 -131.664733 6.426627 BFGS: 19 16:02:14 -132.688577 6.308280 BFGS: 20 16:02:14 -133.686983 6.190045 BFGS: 21 16:02:14 -134.661827 6.051286 BFGS: 22 16:02:14 -135.613533 5.916613 BFGS: 23 16:02:14 -136.545844 5.755481 BFGS: 24 16:02:14 -137.458037 5.618729 BFGS: 25 16:02:14 -138.355334 5.430133 BFGS: 26 16:02:15 -139.234028 5.291865 BFGS: 27 16:02:15 -140.100849 5.082755 BFGS: 28 16:02:15 -140.949425 4.928370 BFGS: 29 16:02:15 -141.780315 4.718448 BFGS: 30 16:02:15 -142.588503 4.533500 BFGS: 31 16:02:15 -143.370769 4.317462 BFGS: 32 16:02:15 -144.122444 4.116382 BFGS: 33 16:02:15 -144.841359 3.900972 BFGS: 34 16:02:15 -145.528171 3.709017 BFGS: 35 16:02:15 -146.186274 3.502155 BFGS: 36 16:02:16 -146.821517 3.314422 BFGS: 37 16:02:16 -147.438633 3.129747 BFGS: 38 16:02:16 -148.044583 3.229215 BFGS: 39 16:02:16 -148.643425 3.411615 BFGS: 40 16:02:16 -149.239825 3.588827 BFGS: 41 16:02:16 -149.835470 3.756115 BFGS: 42 16:02:16 -150.432658 3.920590 BFGS: 43 16:02:16 -151.030194 4.080033 BFGS: 44 16:02:16 -151.630040 4.233532 BFGS: 45 16:02:16 -152.229993 4.384683 BFGS: 46 16:02:16 -152.830665 4.530004 BFGS: 47 16:02:16 -153.431486 4.671827 BFGS: 48 16:02:16 -154.031614 4.810313 BFGS: 49 16:02:16 -154.630633 4.946647 BFGS: 50 16:02:16 -155.228896 5.358659 BFGS: 51 16:02:17 -155.825220 5.833882 BFGS: 52 16:02:17 -156.420020 6.326285 BFGS: 53 16:02:17 -157.012530 6.822959 BFGS: 54 16:02:17 -157.602888 7.339441 BFGS: 55 16:02:17 -158.190489 7.861597 BFGS: 56 16:02:17 -158.776479 8.397917 BFGS: 57 16:02:17 -159.358762 8.939390 BFGS: 58 16:02:17 -159.937911 9.497961 BFGS: 59 16:02:18 -160.513573 10.057546 BFGS: 60 16:02:18 -161.086004 10.632924 BFGS: 61 16:02:18 -161.654741 11.208007 BFGS: 62 16:02:18 -162.220128 11.797828 BFGS: 63 16:02:18 -162.781907 12.385172 BFGS: 64 16:02:18 -163.340403 12.982829 BFGS: 65 16:02:18 -163.894804 13.581041 BFGS: 66 16:02:19 -164.446365 14.189112 BFGS: 67 16:02:19 -164.994821 14.789500 BFGS: 68 16:02:19 -165.539862 15.404899 BFGS: 69 16:02:19 -166.081451 16.008630 BFGS: 70 16:02:19 -166.619806 16.626370 BFGS: 71 16:02:19 -167.155140 17.227164 BFGS: 72 16:02:19 -167.686465 17.841911 BFGS: 73 16:02:19 -168.214221 18.436369 BFGS: 74 16:02:19 -168.738592 19.044185 BFGS: 75 16:02:19 -169.259943 19.625371 BFGS: 76 16:02:19 -169.777155 20.216389 BFGS: 77 16:02:19 -170.290041 20.777729 BFGS: 78 16:02:19 -170.798264 21.345707 BFGS: 79 16:02:19 -171.301559 21.876871 BFGS: 80 16:02:19 -171.799507 22.415207 BFGS: 81 16:02:20 -172.292393 22.905023 BFGS: 82 16:02:20 -172.779542 23.403873 BFGS: 83 16:02:20 -173.259928 23.848454 BFGS: 84 16:02:20 -173.733696 24.296241 BFGS: 85 16:02:20 -174.199785 24.677140 BFGS: 86 16:02:20 -174.658131 25.061411 BFGS: 87 16:02:20 -175.108650 25.367937 BFGS: 88 16:02:20 -175.551016 25.681013 BFGS: 89 16:02:20 -175.985458 25.902270 BFGS: 90 16:02:20 -176.411910 26.134184 BFGS: 91 16:02:21 -176.830750 26.263477 BFGS: 92 16:02:21 -177.242071 26.411784 BFGS: 93 16:02:21 -177.646655 26.442200 BFGS: 94 16:02:21 -178.045300 26.497727 BFGS: 95 16:02:21 -178.438874 26.433522 BFGS: 96 16:02:21 -178.827923 26.394340 BFGS: 97 16:02:21 -179.213966 26.245567 BFGS: 98 16:02:21 -179.596729 26.118149 BFGS: 99 16:02:21 -179.977785 25.897077 BFGS: 100 16:02:21 -180.357028 25.691669 BFGS: 101 16:02:21 -180.735886 25.410230 BFGS: 102 16:02:21 -181.113700 25.138196 BFGS: 103 16:02:22 -181.491448 24.806790 BFGS: 104 16:02:22 -181.869236 24.478838 BFGS: 105 16:02:22 -182.247954 24.104960 BFGS: 106 16:02:22 -182.625181 23.728623 BFGS: 107 16:02:22 -183.002781 23.317635 BFGS: 108 16:02:22 -183.381094 22.895155 BFGS: 109 16:02:22 -183.760410 22.443413 BFGS: 110 16:02:22 -184.140546 21.977615 BFGS: 111 16:02:22 -184.521764 21.488002 BFGS: 112 16:02:22 -184.903754 20.981851 BFGS: 113 16:02:22 -185.286760 20.454658 BFGS: 114 16:02:23 -185.670860 19.910424 BFGS: 115 16:02:23 -186.055816 19.345266 BFGS: 116 16:02:23 -186.441932 18.764232 BFGS: 117 16:02:23 -186.829551 18.164843 BFGS: 118 16:02:23 -187.218655 17.547063 BFGS: 119 16:02:23 -187.609375 16.912934 BFGS: 120 16:02:23 -188.001985 16.260126 BFGS: 121 16:02:23 -188.396898 15.593072 BFGS: 122 16:02:24 -188.792801 14.909202 BFGS: 123 16:02:24 -189.191584 14.217381 BFGS: 124 16:02:24 -189.592733 13.500047 BFGS: 125 16:02:24 -189.997329 12.780110 BFGS: 126 16:02:24 -190.405443 12.030452 BFGS: 127 16:02:24 -190.816620 11.285603 BFGS: 128 16:02:24 -191.230824 10.510082 BFGS: 129 16:02:24 -191.649936 9.748827 BFGS: 130 16:02:24 -192.073437 9.245230 BFGS: 131 16:02:24 -192.502462 9.232228 BFGS: 132 16:02:25 -192.936425 9.204502 BFGS: 133 16:02:25 -193.376548 9.179132 BFGS: 134 16:02:25 -193.823173 9.137891 BFGS: 135 16:02:25 -194.275328 9.098981 BFGS: 136 16:02:25 -194.733260 9.048027 BFGS: 137 16:02:25 -195.199470 9.073754 BFGS: 138 16:02:25 -195.673493 9.152250 BFGS: 139 16:02:25 -196.156125 9.223485 BFGS: 140 16:02:25 -196.648396 9.286756 BFGS: 141 16:02:25 -197.151187 9.341634 BFGS: 142 16:02:26 -197.664977 9.386842 BFGS: 143 16:02:26 -198.190130 9.422220 BFGS: 144 16:02:26 -198.727492 9.446128 BFGS: 145 16:02:26 -199.278074 9.458651 BFGS: 146 16:02:26 -199.842220 9.457145 BFGS: 147 16:02:26 -200.421150 9.440097 BFGS: 148 16:02:26 -201.015570 9.406485 BFGS: 149 16:02:26 -201.625362 9.354877 BFGS: 150 16:02:26 -202.250027 9.282584 BFGS: 151 16:02:27 -202.866172 9.190530 BFGS: 152 16:02:27 -203.474032 9.077750 BFGS: 153 16:02:27 -204.072547 9.665931 BFGS: 154 16:02:27 -204.662043 10.216508 BFGS: 155 16:02:27 -205.241921 10.697802 BFGS: 156 16:02:27 -205.811834 11.130894 BFGS: 157 16:02:27 -206.370318 11.501130 BFGS: 158 16:02:28 -206.916526 11.832844 BFGS: 159 16:02:28 -207.450344 12.092602 BFGS: 160 16:02:28 -207.970207 12.318478 BFGS: 161 16:02:28 -208.475731 12.474807 BFGS: 162 16:02:28 -208.964422 12.598798 BFGS: 163 16:02:28 -209.436530 12.664685 BFGS: 164 16:02:28 -209.889783 12.698455 BFGS: 165 16:02:29 -210.323641 12.684676 BFGS: 166 16:02:29 -210.736415 12.640581 BFGS: 167 16:02:29 -211.128170 12.557953 BFGS: 168 16:02:29 -211.497320 12.448011 BFGS: 169 16:02:29 -211.844178 12.310026 BFGS: 170 16:02:29 -212.166108 12.154829 BFGS: 171 16:02:29 -212.464828 11.977761 BFGS: 172 16:02:30 -212.739901 11.786411 BFGS: 173 16:02:30 -212.991954 11.579963 BFGS: 174 16:02:30 -213.222063 11.364935 BFGS: 175 16:02:30 -213.430968 11.142435 BFGS: 176 16:02:30 -213.620377 10.915718 BFGS: 177 16:02:30 -213.792559 10.686491 BFGS: 178 16:02:30 -213.950422 10.456646 BFGS: 179 16:02:31 -214.096329 10.227886 BFGS: 180 16:02:31 -214.233457 10.004766 BFGS: 181 16:02:31 -214.364396 9.780502 BFGS: 182 16:02:31 -214.491594 9.559296 BFGS: 183 16:02:31 -214.617053 9.340668 BFGS: 184 16:02:31 -214.742384 9.128059 BFGS: 185 16:02:31 -214.868459 8.914241 BFGS: 186 16:02:31 -214.995844 8.701374 BFGS: 187 16:02:31 -215.124978 8.488520 BFGS: 188 16:02:32 -215.256026 8.274940 BFGS: 189 16:02:32 -215.389058 8.059816 BFGS: 190 16:02:32 -215.523843 7.843539 BFGS: 191 16:02:32 -215.660320 7.623706 BFGS: 192 16:02:32 -215.798422 7.399795 BFGS: 193 16:02:32 -215.937475 7.171125 BFGS: 194 16:02:32 -216.077366 6.937144 BFGS: 195 16:02:32 -216.217834 6.698075 BFGS: 196 16:02:33 -216.358612 6.453769 BFGS: 197 16:02:33 -216.499017 6.203009 BFGS: 198 16:02:33 -216.638695 5.943231 BFGS: 199 16:02:33 -216.777336 5.675758 BFGS: 200 16:02:33 -216.914690 5.398099 BFGS: 201 16:02:33 -217.050001 5.114491 BFGS: 202 16:02:33 -217.182437 4.819154 BFGS: 203 16:02:33 -217.311500 4.513301 BFGS: 204 16:02:33 -217.436347 4.196269 BFGS: 205 16:02:33 -217.556186 3.870034 BFGS: 206 16:02:34 -217.669387 3.526594 BFGS: 207 16:02:34 -217.775306 3.168740 BFGS: 208 16:02:34 -217.872219 2.793411 BFGS: 209 16:02:34 -217.957755 2.398183 BFGS: 210 16:02:34 -218.030157 1.980417 BFGS: 211 16:02:34 -218.086502 1.529979 BFGS: 212 16:02:34 -218.121619 1.052037 BFGS: 213 16:02:34 -218.132393 0.807999 BFGS: 214 16:02:35 -218.138977 0.772303 BFGS: 215 16:02:35 -218.151206 0.867539 BFGS: 216 16:02:35 -218.156192 1.023735 BFGS: 217 16:02:35 -218.158626 1.128053 BFGS: 218 16:02:35 -218.161616 1.211259 BFGS: 219 16:02:35 -218.167360 1.280765 BFGS: 220 16:02:35 -218.176233 1.325462 BFGS: 221 16:02:35 -218.185330 1.233602 BFGS: 222 16:02:35 -218.196660 1.005399 BFGS: 223 16:02:36 -218.202063 0.891119 BFGS: 224 16:02:36 -218.211192 0.753077 BFGS: 225 16:02:36 -218.220402 0.669160 BFGS: 226 16:02:36 -218.229481 0.636591 BFGS: 227 16:02:36 -218.237841 0.620628 BFGS: 228 16:02:36 -218.245019 0.582433 BFGS: 229 16:02:36 -218.249808 0.505765 BFGS: 230 16:02:36 -218.253443 0.402550 BFGS: 231 16:02:36 -218.256251 0.309244 BFGS: 232 16:02:36 -218.259548 0.205000 BFGS: 233 16:02:37 -218.262507 0.182336 BFGS: 234 16:02:37 -218.264046 0.132512 BFGS: 235 16:02:37 -218.264503 0.057192 BFGS: 236 16:02:37 -218.264638 0.044269 BFGS: 237 16:02:37 -218.264707 0.026826 BFGS: 238 16:02:37 -218.264760 0.018097 BFGS: 239 16:02:37 -218.264786 0.010654 BFGS: 240 16:02:37 -218.264796 0.006353 BFGS: 241 16:02:37 -218.264798 0.002361 BFGS: 242 16:02:38 -218.264798 0.000512 BFGS: 243 16:02:38 -218.264798 0.000136 BFGS: 244 16:02:38 -218.264798 0.000069 BFGS: 245 16:02:38 -218.264798 0.000021 BFGS: 246 16:02:38 -218.264798 0.000004 BFGS: 247 16:02:38 -218.264798 0.000001 BFGS: 248 16:02:38 -218.264798 0.000000 BFGS: 249 16:02:38 -218.264798 0.000000 BFGS: 250 16:02:39 -218.264798 0.000000 BFGS: 251 16:02:39 -218.264798 0.000000 Minimization converged after 251 steps. Maximum force component: 3.3068647335016823e-09 eV/Angstrom Maximum stress component: 1.0374326300887496e-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 9.65809183e-17] [1.49297328e-01 0.00000000e+00 9.85887136e-01] [8.50702672e-01 2.11547737e-32 1.41128640e-02] [6.49297328e-01 5.00000000e-01 9.85887136e-01] [3.50702672e-01 5.00000000e-01 1.41128640e-02] [9.08651778e-02 3.61678389e-32 6.34426045e-01] [9.09134822e-01 0.00000000e+00 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 4.50391956e-32 6.78453182e-01] [6.70170235e-01 0.00000000e+00 3.21546818e-01] [8.29829765e-01 5.00000000e-01 6.78453182e-01] [1.70170235e-01 5.00000000e-01 3.21546818e-01]] cellpar = Cell([[16.396725566202974, 2.037857263329217e-17, 1.031163548470354], [1.0551854123242346e-18, 2.257791236784076, -2.1796466974601922e-17], [0.5428822276444961, -1.1640162488864371e-17, 5.781772322260408]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.73562693e-10 -6.45809852e-27 3.25432239e-09] [-3.73562693e-10 6.45809852e-27 -3.25432239e-09] [ 3.73562693e-10 -6.45809852e-27 3.25432239e-09] [-3.73562693e-10 6.45809852e-27 -3.25432239e-09] [ 8.44193898e-10 6.26330599e-27 -2.38044977e-09] [-8.44193898e-10 -6.26330599e-27 2.38044977e-09] [ 8.44193898e-10 6.26330599e-27 -2.38044977e-09] [-8.44193898e-10 -6.26330599e-27 2.38044977e-09] [ 3.30686473e-09 1.03071209e-26 -2.68441084e-09] [-3.30686473e-09 -1.03071209e-26 2.68441084e-09] [ 3.30686473e-09 1.03071209e-26 -2.68441084e-09] [-3.30686473e-09 -1.03071209e-26 2.68441084e-09] [ 2.59111302e-09 4.40540908e-27 -3.90143081e-10] [-2.59111302e-09 -4.40540908e-27 3.90143081e-10] [ 2.59111302e-09 4.40540908e-27 -3.90143081e-10] [-2.59111302e-09 -4.40540908e-27 3.90143081e-10] [ 4.40972550e-10 1.16844753e-27 -2.61816696e-10] [-4.40972550e-10 -1.16844753e-27 2.61816696e-10] [ 4.40972550e-10 1.16844753e-27 -2.61816696e-10] [-4.40972550e-10 -1.16844753e-27 2.61816696e-10]] stress = [-6.56304641e-11 -1.03743263e-10 3.92881778e-11 1.91701819e-29 -4.36243377e-11 3.11514430e-29] energy per atom = -9.921127204307195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0