element(s): ['N', 'Ti'] AFLOW prototype label: AB2_tI12_141_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2124', '2.1346976', '0.64138343'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.76638343]] spacegroup = 141 cell = [[4.2124, 0, 0], [0, 4.2124, 0], [0, 0, 8.9922]] ========================================= Step Time Energy fmax BFGS: 0 15:41:17 -129.505901 39.004378 BFGS: 1 15:41:17 -143.958031 33.244880 BFGS: 2 15:41:17 -148.043608 29.796100 BFGS: 3 15:41:17 -152.197055 26.586069 BFGS: 4 15:41:17 -155.988401 23.610111 BFGS: 5 15:41:17 -159.399100 20.844645 BFGS: 6 15:41:17 -162.442412 18.273844 BFGS: 7 15:41:17 -165.127821 15.885285 BFGS: 8 15:41:17 -167.461891 13.669840 BFGS: 9 15:41:18 -169.451803 11.619083 BFGS: 10 15:41:18 -171.107384 9.724458 BFGS: 11 15:41:18 -172.445987 7.976620 BFGS: 12 15:41:18 -173.492010 6.364643 BFGS: 13 15:41:18 -174.275298 4.876164 BFGS: 14 15:41:18 -174.828194 3.497904 BFGS: 15 15:41:18 -175.183014 2.230766 BFGS: 16 15:41:18 -175.371051 1.050313 BFGS: 17 15:41:18 -175.419249 0.444374 BFGS: 18 15:41:18 -175.422204 0.336554 BFGS: 19 15:41:18 -175.425024 0.153828 BFGS: 20 15:41:18 -175.425575 0.081089 BFGS: 21 15:41:18 -175.425801 0.034615 BFGS: 22 15:41:18 -175.425844 0.011838 BFGS: 23 15:41:18 -175.425849 0.001315 BFGS: 24 15:41:18 -175.425850 0.000232 BFGS: 25 15:41:18 -175.425850 0.000013 BFGS: 26 15:41:18 -175.425850 0.000001 BFGS: 27 15:41:18 -175.425850 0.000000 BFGS: 28 15:41:18 -175.425850 0.000000 BFGS: 29 15:41:18 -175.425850 0.000000 Minimization converged after 29 steps. Maximum force component: 4.940622141545898e-10 eV/Angstrom Maximum stress component: 7.045449246541384e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 2.70833899e-34 1.35089924e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.53653449e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 0.00000000e+00 7.40450591e-01] [5.00000000e-01 5.00000000e-01 2.40450591e-01] [0.00000000e+00 5.00000000e-01 9.90450591e-01] [5.00000000e-01 0.00000000e+00 4.90450591e-01] [5.00000000e-01 0.00000000e+00 9.54940866e-03] [0.00000000e+00 5.00000000e-01 5.09549409e-01] [5.00000000e-01 5.00000000e-01 7.59549409e-01] [3.91335963e-34 4.27332385e-33 2.59549409e-01]] cellpar = Cell([[4.506866347564466, -4.687477079742597e-36, 4.97160901533159e-37], [-1.967831038455775e-35, 4.506866347564467, -9.848419009488192e-18], [-5.122883882181372e-36, -2.0883178012503397e-17, 8.720201047010043]]) forces = [[-2.02062141e-66 -8.23696136e-48 3.43951285e-30] [ 1.73598177e-33 -3.47196354e-33 2.57963463e-30] [ 3.47196354e-33 -4.11848068e-48 1.71975642e-30] [ 6.07593620e-33 8.23696136e-48 -3.43951285e-30] [ 2.60397266e-32 1.18319985e-27 -4.94062214e-10] [ 2.08317812e-32 1.18318249e-27 -4.94062214e-10] [ 1.21518724e-32 1.18316166e-27 -4.94062214e-10] [ 8.67990885e-33 1.18317902e-27 -4.94062214e-10] [-8.67990885e-34 -1.18318987e-27 4.94062214e-10] [-2.90248280e-46 -1.18316513e-27 4.94062214e-10] [-2.90248280e-46 -1.18319638e-27 4.94062214e-10] [-8.67990885e-34 -1.18315298e-27 4.94062214e-10]] stress = [ 6.00752502e-12 6.00752502e-12 -7.04544925e-11 -2.24696165e-26 2.35223412e-34 7.49433952e-50] energy per atom = -14.618820794277708 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0