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 16:14:01 -129.505901 39.004378 BFGS: 1 16:14:01 -143.958031 33.244880 BFGS: 2 16:14:02 -148.043608 29.796100 BFGS: 3 16:14:02 -152.197055 26.586069 BFGS: 4 16:14:02 -155.988401 23.610111 BFGS: 5 16:14:02 -159.399100 20.844645 BFGS: 6 16:14:02 -162.442412 18.273844 BFGS: 7 16:14:02 -165.127821 15.885285 BFGS: 8 16:14:02 -167.461891 13.669840 BFGS: 9 16:14:02 -169.451803 11.619083 BFGS: 10 16:14:02 -171.107384 9.724458 BFGS: 11 16:14:02 -172.445987 7.976620 BFGS: 12 16:14:02 -173.492010 6.364643 BFGS: 13 16:14:02 -174.275298 4.876164 BFGS: 14 16:14:02 -174.828194 3.497904 BFGS: 15 16:14:02 -175.183014 2.230766 BFGS: 16 16:14:02 -175.371051 1.050313 BFGS: 17 16:14:02 -175.419249 0.444374 BFGS: 18 16:14:03 -175.422204 0.336554 BFGS: 19 16:14:03 -175.425024 0.153828 BFGS: 20 16:14:03 -175.425575 0.081089 BFGS: 21 16:14:03 -175.425801 0.034615 BFGS: 22 16:14:03 -175.425844 0.011838 BFGS: 23 16:14:03 -175.425849 0.001315 BFGS: 24 16:14:03 -175.425850 0.000232 BFGS: 25 16:14:03 -175.425850 0.000013 BFGS: 26 16:14:03 -175.425850 0.000001 BFGS: 27 16:14:03 -175.425850 0.000000 BFGS: 28 16:14:03 -175.425850 0.000000 BFGS: 29 16:14:03 -175.425850 0.000000 Minimization converged after 29 steps. Maximum force component: 4.941177815962426e-10 eV/Angstrom Maximum stress component: 7.045994318581061e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.98779586e-33 8.06407933e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [1.06172851e-33 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] [0.00000000e+00 0.00000000e+00 2.59549409e-01]] cellpar = Cell([[4.506866347564466, 7.861761116162795e-36, -1.310408803832682e-37], [-3.048321454792893e-36, 4.506866347564466, -6.603228753244932e-18], [1.2303870766973847e-36, -1.381827314523408e-17, 8.720201047010042]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.21325533e-67 1.36258693e-48 -8.59878211e-31] [-6.97181326e-47 7.82992781e-28 -4.94117782e-10] [-6.97181326e-47 7.82881679e-28 -4.94117782e-10] [-6.97181326e-47 7.82992781e-28 -4.94117782e-10] [-6.97181326e-47 7.82992781e-28 -4.94117782e-10] [ 6.97181326e-47 -7.82881679e-28 4.94117782e-10] [ 6.97181326e-47 -7.82992781e-28 4.94117782e-10] [ 6.97181326e-47 -7.82992781e-28 4.94117782e-10] [ 6.97181326e-47 -7.82992781e-28 4.94117782e-10]] stress = [ 6.00466177e-12 6.00466177e-12 -7.04599432e-11 -8.14473038e-27 3.13631217e-34 3.48200598e-50] energy per atom = -14.618820794277703 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0