element(s): ['Si', 'Ti'] AFLOW prototype label: A2B_oF24_70_e_a Parameter names: ['a', 'b/a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3747', '0.58077304', '1.0323594', '0.46501082'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Ti'] representative atom coordinates = [[0.65998918 0. 0. ] [0. 0. 0. ]] spacegroup = 70 cell = [[8.3747, 0, 0], [0, 4.8638, 0], [0, 0, 8.6457]] ========================================= Step Time Energy fmax BFGS: 0 16:55:07 -315.643984 14.6547 BFGS: 1 16:55:07 -317.797847 14.7717 BFGS: 2 16:55:07 -319.819909 14.8581 BFGS: 3 16:55:07 -321.739853 14.9204 BFGS: 4 16:55:08 -323.572335 14.9578 BFGS: 5 16:55:08 -325.324258 14.9763 BFGS: 6 16:55:08 -326.998653 14.9757 BFGS: 7 16:55:08 -328.595638 14.9422 BFGS: 8 16:55:09 -330.111799 14.8841 BFGS: 9 16:55:09 -331.545946 14.8022 BFGS: 10 16:55:10 -332.898104 14.6984 BFGS: 11 16:55:10 -334.170438 14.5795 BFGS: 12 16:55:10 -335.367869 14.4407 BFGS: 13 16:55:10 -336.494757 14.3048 BFGS: 14 16:55:10 -337.556025 14.1461 BFGS: 15 16:55:10 -338.559041 13.9820 BFGS: 16 16:55:10 -339.510719 13.8235 BFGS: 17 16:55:10 -340.416288 13.6546 BFGS: 18 16:55:10 -341.280938 13.4849 BFGS: 19 16:55:11 -342.109090 13.3148 BFGS: 20 16:55:11 -342.904535 13.1443 BFGS: 21 16:55:11 -343.670757 12.9727 BFGS: 22 16:55:12 -344.410579 12.8086 BFGS: 23 16:55:12 -345.126136 12.6336 BFGS: 24 16:55:12 -345.819138 12.4559 BFGS: 25 16:55:13 -346.491257 12.2749 BFGS: 26 16:55:13 -347.143898 12.0896 BFGS: 27 16:55:13 -347.778519 11.9126 BFGS: 28 16:55:14 -348.395924 11.7171 BFGS: 29 16:55:14 -348.997197 11.5282 BFGS: 30 16:55:15 -349.582689 11.3196 BFGS: 31 16:55:15 -350.152772 11.1028 BFGS: 32 16:55:15 -350.708241 10.8892 BFGS: 33 16:55:15 -351.248791 10.6593 BFGS: 34 16:55:16 -351.774820 10.4142 BFGS: 35 16:55:17 -352.286017 10.1575 BFGS: 36 16:55:17 -352.782250 9.8886 BFGS: 37 16:55:18 -353.263286 9.6065 BFGS: 38 16:55:18 -353.728808 9.3105 BFGS: 39 16:55:19 -354.178410 8.9997 BFGS: 40 16:55:19 -354.611605 8.6730 BFGS: 41 16:55:20 -355.027831 8.3296 BFGS: 42 16:55:20 -355.426445 7.9686 BFGS: 43 16:55:20 -355.806766 7.5974 BFGS: 44 16:55:21 -356.168788 7.2056 BFGS: 45 16:55:21 -356.511237 6.7915 BFGS: 46 16:55:22 -356.832913 6.3496 BFGS: 47 16:55:22 -357.133088 5.8980 BFGS: 48 16:55:23 -357.410456 5.4084 BFGS: 49 16:55:23 -357.663665 4.8936 BFGS: 50 16:55:24 -357.891484 4.3520 BFGS: 51 16:55:25 -358.092750 3.7857 BFGS: 52 16:55:25 -358.265903 3.1863 BFGS: 53 16:55:25 -358.409427 2.5553 BFGS: 54 16:55:26 -358.521735 1.8959 BFGS: 55 16:55:26 -358.601193 1.1953 BFGS: 56 16:55:27 -358.645669 0.4541 BFGS: 57 16:55:27 -358.655273 0.2714 BFGS: 58 16:55:28 -358.656599 0.2377 BFGS: 59 16:55:29 -358.661667 0.0289 BFGS: 60 16:55:29 -358.661700 0.0238 BFGS: 61 16:55:30 -358.661709 0.0227 BFGS: 62 16:55:30 -358.661730 0.0181 BFGS: 63 16:55:31 -358.661755 0.0159 BFGS: 64 16:55:31 -358.661770 0.0100 BFGS: 65 16:55:32 -358.661774 0.0025 BFGS: 66 16:55:33 -358.661774 0.0002 BFGS: 67 16:55:33 -358.661774 0.0000 BFGS: 68 16:55:33 -358.661774 0.0000 BFGS: 69 16:55:34 -358.661774 0.0000 BFGS: 70 16:55:35 -358.661774 0.0000 Minimization converged after 70 steps. Maximum force component: 1.9321601969475667e-11 eV/Angstrom Maximum stress component: 3.3907360886928544e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[6.46810694e-01 0.00000000e+00 5.35790027e-33] [3.53189306e-01 0.00000000e+00 0.00000000e+00] [6.03189306e-01 2.50000000e-01 2.50000000e-01] [8.96810694e-01 2.50000000e-01 2.50000000e-01] [6.46810694e-01 5.00000000e-01 5.00000000e-01] [3.53189306e-01 5.00000000e-01 5.00000000e-01] [6.03189306e-01 7.50000000e-01 7.50000000e-01] [8.96810694e-01 7.50000000e-01 7.50000000e-01] [1.46810694e-01 0.00000000e+00 5.00000000e-01] [8.53189306e-01 0.00000000e+00 5.00000000e-01] [1.03189306e-01 2.50000000e-01 7.50000000e-01] [3.96810694e-01 2.50000000e-01 7.50000000e-01] [1.46810694e-01 5.00000000e-01 0.00000000e+00] [8.53189306e-01 5.00000000e-01 5.35903294e-33] [1.03189306e-01 7.50000000e-01 2.50000000e-01] [3.96810694e-01 7.50000000e-01 2.50000000e-01] [3.18164861e-16 6.16292880e-33 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [3.18164861e-16 5.00000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([7.39030297942085, 4.740122199150577, 8.501503839149711]) forces = [[ 1.93216020e-11 0.00000000e+00 1.67662600e-30] [-1.93216020e-11 0.00000000e+00 1.67662600e-30] [-1.93216020e-11 0.00000000e+00 -3.35325201e-30] [ 1.93216020e-11 1.86964854e-30 -1.67662600e-30] [ 1.93216020e-11 -2.33706068e-31 2.56733357e-30] [-1.93216020e-11 9.34824272e-31 8.90707564e-31] [-1.93216020e-11 9.34824272e-31 -2.51493901e-30] [ 1.93216020e-11 -2.10335461e-30 -2.51493901e-30] [ 1.93216020e-11 0.00000000e+00 8.38313002e-31] [-1.93216020e-11 2.33706068e-31 2.51493901e-30] [-1.93216020e-11 2.33706068e-31 -2.51493901e-30] [ 1.93216020e-11 0.00000000e+00 -2.51493901e-30] [ 1.93216020e-11 -9.34824272e-31 1.67662600e-30] [-1.93216020e-11 1.86964854e-30 1.67662600e-30] [-1.93216020e-11 0.00000000e+00 -8.38313002e-30] [ 1.93216020e-11 0.00000000e+00 0.00000000e+00] [-1.45748027e-30 1.40223641e-30 0.00000000e+00] [ 4.37244082e-30 -1.63594248e-30 0.00000000e+00] [ 1.45748027e-30 1.40223641e-30 -1.67662600e-30] [-2.91496055e-30 -1.40223641e-30 1.67662600e-30] [-2.91496055e-30 1.40223641e-30 -1.67662600e-30] [ 1.45748027e-30 -1.63594248e-30 1.67662600e-30] [ 1.45748027e-30 1.40223641e-30 0.00000000e+00] [ 4.37244082e-30 -1.40223641e-30 0.00000000e+00]] stress = [-3.39073609e-11 3.79315051e-12 -4.34104251e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -14.94424057366846 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0