element(s): ['Si', 'Ti'] AFLOW prototype label: A3B5_hP16_193_g_dg Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5533', '0.69480889', '0.6093398', '0.24980657'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Ti', 'Ti'] representative atom coordinates = [[0.3906602 0. 0.25 ] [0.33333333 0.66666667 0. ] [0.75019343 0. 0.25 ]] spacegroup = 193 cell = [[7.5533, 0, 0], [-3.77665, 6.541349682405, 0], [0, 0, 5.2481]] ========================================= Step Time Energy fmax BFGS: 0 12:25:46 -184.156003 16.937051 BFGS: 1 12:25:46 -185.447262 15.584829 BFGS: 2 12:25:47 -186.407358 14.297416 BFGS: 3 12:25:47 -187.278243 13.084131 BFGS: 4 12:25:47 -188.086149 11.946041 BFGS: 5 12:25:47 -188.832811 10.877232 BFGS: 6 12:25:48 -189.519146 9.872558 BFGS: 7 12:25:48 -190.145427 8.942749 BFGS: 8 12:25:48 -190.711649 8.051052 BFGS: 9 12:25:48 -191.219381 7.209700 BFGS: 10 12:25:49 -191.669674 6.414392 BFGS: 11 12:25:49 -192.064449 5.661258 BFGS: 12 12:25:49 -192.406238 4.946752 BFGS: 13 12:25:49 -192.697833 4.267833 BFGS: 14 12:25:50 -192.942207 3.621343 BFGS: 15 12:25:50 -193.142764 3.009478 BFGS: 16 12:25:50 -193.302368 2.420324 BFGS: 17 12:25:50 -193.424134 1.856304 BFGS: 18 12:25:50 -193.511066 1.315134 BFGS: 19 12:25:51 -193.566076 0.794195 BFGS: 20 12:25:51 -193.592458 0.301323 BFGS: 21 12:25:51 -193.596223 0.120531 BFGS: 22 12:25:51 -193.596691 0.088040 BFGS: 23 12:25:52 -193.597118 0.016896 BFGS: 24 12:25:52 -193.597147 0.005249 BFGS: 25 12:25:52 -193.597150 0.001241 BFGS: 26 12:25:52 -193.597150 0.000290 BFGS: 27 12:25:53 -193.597150 0.000047 BFGS: 28 12:25:53 -193.597150 0.000007 BFGS: 29 12:25:53 -193.597150 0.000001 BFGS: 30 12:25:53 -193.597150 0.000000 Minimization converged after 30 steps. Maximum force component: 4.648483499765904e-09 eV/Angstrom Maximum stress component: 5.196070435788314e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[4.04602047e-01 6.49278262e-33 2.50000000e-01] [1.00000000e+00 4.04602047e-01 2.50000000e-01] [5.95397953e-01 5.95397953e-01 2.50000000e-01] [5.95397953e-01 0.00000000e+00 7.50000000e-01] [1.00000000e+00 5.95397953e-01 7.50000000e-01] [4.04602047e-01 4.04602047e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 0.00000000e+00] [6.66666667e-01 3.33333333e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 0.00000000e+00] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [7.57472803e-01 6.25230386e-33 2.50000000e-01] [1.00000000e+00 7.57472803e-01 2.50000000e-01] [2.42527197e-01 2.42527197e-01 2.50000000e-01] [2.42527197e-01 0.00000000e+00 7.50000000e-01] [3.00135322e-17 2.42527197e-01 7.50000000e-01] [7.57472803e-01 7.57472803e-01 7.50000000e-01]] cellpar = Cell([[7.398149730112966, 2.3424628613025837e-17, -5.779396259810474e-37], [-3.699074865056483, 6.406985607278817, 3.0948220514690023e-37], [2.917257603557941e-36, 3.688119939628301e-36, 5.585019875922278]]) forces = [[ 4.31458214e-09 1.36594992e-26 2.75362740e-31] [-2.15729107e-09 3.73653774e-09 1.80489236e-46] [-2.15729107e-09 -3.73653774e-09 3.67150320e-31] [-4.31458214e-09 -1.36632899e-26 -1.83575160e-31] [ 2.15729107e-09 -3.73653774e-09 5.04831689e-31] [ 2.15729107e-09 3.73653774e-09 -1.10145096e-30] [-1.94537036e-30 1.68474016e-30 -7.34300639e-31] [-3.03964119e-30 1.89533267e-30 2.43523230e-67] [-2.27973090e-31 3.94860974e-31 1.90733135e-68] [ 3.89074073e-30 -3.36948031e-30 -3.14730267e-67] [-4.64848350e-09 -1.47141980e-26 3.63137124e-46] [ 2.32424175e-09 -4.02570480e-09 -1.94457125e-46] [ 2.32424175e-09 4.02570480e-09 -5.50725479e-31] [ 4.64848350e-09 1.47192522e-26 -3.63137124e-46] [-2.32424175e-09 4.02570480e-09 1.94457125e-46] [-2.32424175e-09 -4.02570480e-09 1.83575160e-31]] stress = [-5.19607044e-10 -5.19607044e-10 -7.38295707e-11 7.34853399e-33 2.43880886e-46 2.48443602e-25] energy per atom = -12.099821850511285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0