element(s): ['Ni', 'Ti'] AFLOW prototype label: A4B3_hR14_148_abf_f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.319321', '0.4471723', '0.58019986', '0.058593312', '0.74084837', '0.23942938', '0.10580531', '0.5000153'] model name: Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.12031935 0.71903214 0.45988051] [0.95767938 0.7817347 0.28175 ]] spacegroup = 148 cell = [[11.3193, 0, 0], [-5.65965, 9.8028013530572, 0], [0, 0, 5.0617]] ========================================= Step Time Energy fmax BFGS: 0 15:32:28 -209.854633 0.525916 BFGS: 1 15:32:29 -209.929415 0.454000 BFGS: 2 15:32:29 -210.209240 0.320903 BFGS: 3 15:32:29 -210.256925 0.345625 BFGS: 4 15:32:29 -210.375205 0.320340 BFGS: 5 15:32:29 -210.487325 0.330479 BFGS: 6 15:32:29 -210.563945 0.232828 BFGS: 7 15:32:29 -210.600465 0.178815 BFGS: 8 15:32:29 -210.614838 0.178300 BFGS: 9 15:32:29 -210.638347 0.170991 BFGS: 10 15:32:29 -210.651449 0.160997 BFGS: 11 15:32:29 -210.659194 0.152438 BFGS: 12 15:32:29 -210.665705 0.145125 BFGS: 13 15:32:29 -210.672533 0.137226 BFGS: 14 15:32:29 -210.676350 0.132178 BFGS: 15 15:32:30 -210.677674 0.129989 BFGS: 16 15:32:30 -210.678500 0.127876 BFGS: 17 15:32:30 -210.680052 0.121851 BFGS: 18 15:32:30 -210.682489 0.108778 BFGS: 19 15:32:30 -210.685237 0.089238 BFGS: 20 15:32:30 -210.687065 0.073300 BFGS: 21 15:32:30 -210.688171 0.064096 BFGS: 22 15:32:30 -210.689360 0.055182 BFGS: 23 15:32:30 -210.691131 0.040879 BFGS: 24 15:32:30 -210.692997 0.031707 BFGS: 25 15:32:30 -210.694145 0.028271 BFGS: 26 15:32:30 -210.694648 0.028615 BFGS: 27 15:32:30 -210.695010 0.028752 BFGS: 28 15:32:30 -210.695413 0.028874 BFGS: 29 15:32:30 -210.695685 0.028848 BFGS: 30 15:32:31 -210.695792 0.028567 BFGS: 31 15:32:31 -210.695850 0.028063 BFGS: 32 15:32:31 -210.695957 0.026687 BFGS: 33 15:32:31 -210.696185 0.023082 BFGS: 34 15:32:31 -210.696595 0.018451 BFGS: 35 15:32:31 -210.697059 0.016058 BFGS: 36 15:32:31 -210.697303 0.007056 BFGS: 37 15:32:31 -210.697348 0.001144 BFGS: 38 15:32:31 -210.697350 0.000147 BFGS: 39 15:32:31 -210.697351 0.000010 BFGS: 40 15:32:31 -210.697351 0.000000 BFGS: 41 15:32:31 -210.697351 0.000000 BFGS: 42 15:32:31 -210.697351 0.000000 Minimization converged after 42 steps. Maximum force component: 2.812057490463924e-09 eV/Angstrom Maximum stress component: 4.5891039867010246e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.18979672e-32 0.00000000e+00 2.06946576e-33] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [1.15918917e-01 7.19671695e-01 4.36879418e-01] [2.80328305e-01 3.96247222e-01 4.36879418e-01] [6.03752778e-01 8.84081083e-01 4.36879418e-01] [7.82585584e-01 5.30050282e-02 7.70212751e-01] [9.46994972e-01 7.29580556e-01 7.70212751e-01] [2.70419444e-01 2.17414416e-01 7.70212751e-01] [4.49252251e-01 3.86338362e-01 1.03546084e-01] [6.13661638e-01 6.29138891e-02 1.03546084e-01] [9.37086111e-01 5.50747749e-01 1.03546084e-01] [8.84081083e-01 2.80328305e-01 5.63120582e-01] [7.19671695e-01 6.03752778e-01 5.63120582e-01] [3.96247222e-01 1.15918917e-01 5.63120582e-01] [5.50747749e-01 6.13661638e-01 8.96453916e-01] [3.86338362e-01 9.37086111e-01 8.96453916e-01] [6.29138891e-02 4.49252251e-01 8.96453916e-01] [2.17414416e-01 9.46994972e-01 2.29787249e-01] [5.30050282e-02 2.70419444e-01 2.29787249e-01] [7.29580556e-01 7.82585584e-01 2.29787249e-01] [9.54541047e-01 7.86576577e-01 2.60490222e-01] [2.13423423e-01 1.67964470e-01 2.60490222e-01] [8.32035530e-01 4.54589532e-02 2.60490222e-01] [6.21207713e-01 1.19909910e-01 5.93823556e-01] [8.80090090e-01 5.01297803e-01 5.93823556e-01] [4.98702197e-01 3.78792287e-01 5.93823556e-01] [2.87874380e-01 4.53243243e-01 9.27156889e-01] [5.46756757e-01 8.34631137e-01 9.27156889e-01] [1.65368863e-01 7.12125620e-01 9.27156889e-01] [4.54589532e-02 2.13423423e-01 7.39509778e-01] [7.86576577e-01 8.32035530e-01 7.39509778e-01] [1.67964470e-01 9.54541047e-01 7.39509778e-01] [7.12125620e-01 5.46756757e-01 7.28431109e-02] [4.53243243e-01 1.65368863e-01 7.28431109e-02] [8.34631137e-01 2.87874380e-01 7.28431109e-02] [3.78792287e-01 8.80090090e-01 4.06176444e-01] [1.19909910e-01 4.98702197e-01 4.06176444e-01] [5.01297803e-01 6.21207713e-01 4.06176444e-01]] cellpar = Cell([[11.300731440106555, -9.070259766528333e-14, -1.1656344128832645e-17], [-5.650365720053196, 9.786720508477826, -3.3000337720466966e-18], [-8.91984885626344e-16, 3.7712264014736444e-15, 4.998871567890209]]) forces = [[-3.09538376e-32 2.43278635e-46 -6.84620547e-33] [-1.58810348e-47 6.71434895e-47 8.90006711e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.95458890e-47 8.26381409e-47 1.09539288e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.27828352e-10 -3.60217709e-10 -2.54307542e-10] [ 6.25871862e-10 -3.63606448e-10 -2.54307542e-10] [ 1.95648944e-12 7.23824156e-10 -2.54307542e-10] [-6.27828352e-10 -3.60217709e-10 -2.54307542e-10] [ 6.25871862e-10 -3.63606448e-10 -2.54307542e-10] [ 1.95648944e-12 7.23824156e-10 -2.54307542e-10] [-6.27828352e-10 -3.60217709e-10 -2.54307542e-10] [ 6.25871862e-10 -3.63606448e-10 -2.54307542e-10] [ 1.95648944e-12 7.23824156e-10 -2.54307542e-10] [ 6.27828352e-10 3.60217709e-10 2.54307542e-10] [-6.25871862e-10 3.63606448e-10 2.54307542e-10] [-1.95648944e-12 -7.23824156e-10 2.54307542e-10] [ 6.27828352e-10 3.60217709e-10 2.54307542e-10] [-6.25871862e-10 3.63606448e-10 2.54307542e-10] [-1.95648944e-12 -7.23824156e-10 2.54307542e-10] [ 6.27828352e-10 3.60217709e-10 2.54307542e-10] [-6.25871862e-10 3.63606448e-10 2.54307542e-10] [-1.95648944e-12 -7.23824156e-10 2.54307542e-10] [-2.21737918e-09 -1.78350158e-09 4.40377309e-10] [ 2.65324727e-09 -1.02855591e-09 4.40377309e-10] [-4.35868091e-10 2.81205749e-09 4.40377309e-10] [-2.21737918e-09 -1.78350158e-09 4.40377309e-10] [ 2.65324727e-09 -1.02855591e-09 4.40377309e-10] [-4.35868091e-10 2.81205749e-09 4.40377309e-10] [-2.21737918e-09 -1.78350158e-09 4.40377309e-10] [ 2.65324727e-09 -1.02855591e-09 4.40377309e-10] [-4.35868091e-10 2.81205749e-09 4.40377309e-10] [ 2.21737918e-09 1.78350158e-09 -4.40377309e-10] [-2.65324727e-09 1.02855591e-09 -4.40377309e-10] [ 4.35868091e-10 -2.81205749e-09 -4.40377309e-10] [ 2.21737918e-09 1.78350158e-09 -4.40377309e-10] [-2.65324727e-09 1.02855591e-09 -4.40377309e-10] [ 4.35868091e-10 -2.81205749e-09 -4.40377309e-10] [ 2.21737918e-09 1.78350158e-09 -4.40377309e-10] [-2.65324727e-09 1.02855591e-09 -4.40377309e-10] [ 4.35868091e-10 -2.81205749e-09 -4.40377309e-10]] stress = [-1.89794968e-11 -1.89794968e-11 4.58910399e-11 2.21271742e-26 -6.49087415e-28 8.19787920e-27] energy per atom = -5.016603583447026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0