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 15:10:11 -315.643984 14.654687 BFGS: 1 15:10:11 -317.797847 14.771702 BFGS: 2 15:10:11 -319.819909 14.858086 BFGS: 3 15:10:11 -321.739853 14.920352 BFGS: 4 15:10:11 -323.572335 14.957782 BFGS: 5 15:10:11 -325.324258 14.976297 BFGS: 6 15:10:12 -326.998653 14.975685 BFGS: 7 15:10:12 -328.595638 14.942181 BFGS: 8 15:10:12 -330.111799 14.884102 BFGS: 9 15:10:12 -331.545946 14.802224 BFGS: 10 15:10:12 -332.898104 14.698394 BFGS: 11 15:10:12 -334.170438 14.579488 BFGS: 12 15:10:12 -335.367869 14.440740 BFGS: 13 15:10:12 -336.494757 14.304820 BFGS: 14 15:10:12 -337.556025 14.146132 BFGS: 15 15:10:12 -338.559041 13.981988 BFGS: 16 15:10:12 -339.510719 13.823541 BFGS: 17 15:10:12 -340.416288 13.654635 BFGS: 18 15:10:12 -341.280938 13.484927 BFGS: 19 15:10:12 -342.109090 13.314769 BFGS: 20 15:10:12 -342.904535 13.144262 BFGS: 21 15:10:12 -343.670757 12.972723 BFGS: 22 15:10:12 -344.410579 12.808565 BFGS: 23 15:10:12 -345.126136 12.633589 BFGS: 24 15:10:12 -345.819138 12.455932 BFGS: 25 15:10:12 -346.491257 12.274858 BFGS: 26 15:10:12 -347.143898 12.089608 BFGS: 27 15:10:12 -347.778519 11.912627 BFGS: 28 15:10:12 -348.395924 11.717094 BFGS: 29 15:10:12 -348.997197 11.528248 BFGS: 30 15:10:12 -349.582689 11.319604 BFGS: 31 15:10:13 -350.152772 11.102785 BFGS: 32 15:10:13 -350.708241 10.889174 BFGS: 33 15:10:13 -351.248791 10.659295 BFGS: 34 15:10:13 -351.774820 10.414180 BFGS: 35 15:10:13 -352.286017 10.157534 BFGS: 36 15:10:13 -352.782250 9.888596 BFGS: 37 15:10:13 -353.263286 9.606546 BFGS: 38 15:10:13 -353.728808 9.310529 BFGS: 39 15:10:13 -354.178410 8.999654 BFGS: 40 15:10:13 -354.611605 8.673002 BFGS: 41 15:10:13 -355.027831 8.329628 BFGS: 42 15:10:13 -355.426445 7.968560 BFGS: 43 15:10:13 -355.806766 7.597431 BFGS: 44 15:10:13 -356.168788 7.205572 BFGS: 45 15:10:13 -356.511237 6.791536 BFGS: 46 15:10:13 -356.832913 6.349574 BFGS: 47 15:10:14 -357.133088 5.897969 BFGS: 48 15:10:14 -357.410456 5.408445 BFGS: 49 15:10:14 -357.663665 4.893567 BFGS: 50 15:10:14 -357.891484 4.351958 BFGS: 51 15:10:14 -358.092750 3.785690 BFGS: 52 15:10:14 -358.265903 3.186263 BFGS: 53 15:10:14 -358.409427 2.555341 BFGS: 54 15:10:14 -358.521735 1.895853 BFGS: 55 15:10:14 -358.601193 1.195335 BFGS: 56 15:10:14 -358.645669 0.454051 BFGS: 57 15:10:14 -358.655273 0.271399 BFGS: 58 15:10:14 -358.656599 0.237712 BFGS: 59 15:10:14 -358.661667 0.028877 BFGS: 60 15:10:15 -358.661700 0.023846 BFGS: 61 15:10:15 -358.661709 0.022717 BFGS: 62 15:10:15 -358.661730 0.018052 BFGS: 63 15:10:15 -358.661755 0.015854 BFGS: 64 15:10:15 -358.661770 0.010001 BFGS: 65 15:10:15 -358.661774 0.002523 BFGS: 66 15:10:15 -358.661774 0.000169 BFGS: 67 15:10:15 -358.661774 0.000014 BFGS: 68 15:10:15 -358.661774 0.000001 BFGS: 69 15:10:15 -358.661774 0.000000 BFGS: 70 15:10:15 -358.661774 0.000000 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