element(s): ['O', 'Ti'] AFLOW prototype label: A2B_mP12_14_2e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4475', '0.76966266', '0.79196588', '131.3381', '0.067313924', '0.67126273', '0.71991331', '0.44497439', '0.24200099', '0.96871002', '0.27644306', '0.95369266', '0.070423732'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.93268608 0.67126273 0.34740061] [0.55502561 0.24200099 0.47626437] [0.72355694 0.95369266 0.20601933]] spacegroup = 14 cell = [[4.9146, 0, 0], [0, 4.9624, 0], [0.88066971681062, 0, 5.0296818278985]] ========================================= Step Time Energy fmax BFGS: 0 14:54:07 -157.369833 1.203838 BFGS: 1 14:54:07 -157.477675 0.885440 BFGS: 2 14:54:07 -157.665513 0.725171 BFGS: 3 14:54:07 -157.735539 0.662593 BFGS: 4 14:54:07 -157.821058 0.580349 BFGS: 5 14:54:07 -157.888305 0.517461 BFGS: 6 14:54:07 -157.938926 0.540008 BFGS: 7 14:54:07 -157.973762 0.455643 BFGS: 8 14:54:07 -158.004491 0.354387 BFGS: 9 14:54:07 -158.022232 0.408617 BFGS: 10 14:54:07 -158.040472 0.483808 BFGS: 11 14:54:07 -158.058777 0.540974 BFGS: 12 14:54:07 -158.087547 0.593706 BFGS: 13 14:54:07 -158.115562 0.621335 BFGS: 14 14:54:07 -158.143783 0.636606 BFGS: 15 14:54:07 -158.172428 0.646357 BFGS: 16 14:54:07 -158.201223 0.654192 BFGS: 17 14:54:07 -158.230269 0.661361 BFGS: 18 14:54:07 -158.259384 0.668196 BFGS: 19 14:54:07 -158.289078 0.674478 BFGS: 20 14:54:07 -158.319689 0.679793 BFGS: 21 14:54:07 -158.350586 0.683829 BFGS: 22 14:54:07 -158.381756 0.686048 BFGS: 23 14:54:07 -158.413818 0.686033 BFGS: 24 14:54:07 -158.445679 0.683721 BFGS: 25 14:54:07 -158.477938 0.678548 BFGS: 26 14:54:07 -158.510490 0.670588 BFGS: 27 14:54:07 -158.543210 0.659574 BFGS: 28 14:54:07 -158.576440 0.645488 BFGS: 29 14:54:07 -158.609389 0.628472 BFGS: 30 14:54:07 -158.642319 0.608533 BFGS: 31 14:54:07 -158.674999 0.585931 BFGS: 32 14:54:07 -158.707282 0.560715 BFGS: 33 14:54:07 -158.739176 0.551711 BFGS: 34 14:54:07 -158.770154 0.540581 BFGS: 35 14:54:07 -158.800031 0.523429 BFGS: 36 14:54:07 -158.828994 0.499935 BFGS: 37 14:54:07 -158.856063 0.469186 BFGS: 38 14:54:07 -158.881304 0.429935 BFGS: 39 14:54:07 -158.904125 0.380405 BFGS: 40 14:54:07 -158.923794 0.318597 BFGS: 41 14:54:07 -158.940710 0.296123 BFGS: 42 14:54:07 -158.953006 0.310009 BFGS: 43 14:54:07 -158.964997 0.297489 BFGS: 44 14:54:07 -158.981582 0.253205 BFGS: 45 14:54:07 -158.993590 0.229031 BFGS: 46 14:54:07 -159.003110 0.221256 BFGS: 47 14:54:07 -159.011210 0.178909 BFGS: 48 14:54:07 -159.017389 0.134493 BFGS: 49 14:54:07 -159.022911 0.109980 BFGS: 50 14:54:07 -159.025546 0.091723 BFGS: 51 14:54:07 -159.026951 0.093293 BFGS: 52 14:54:07 -159.028135 0.082134 BFGS: 53 14:54:07 -159.029166 0.063654 BFGS: 54 14:54:07 -159.030391 0.055481 BFGS: 55 14:54:07 -159.031382 0.059773 BFGS: 56 14:54:07 -159.032212 0.058812 BFGS: 57 14:54:07 -159.033175 0.069314 BFGS: 58 14:54:07 -159.033871 0.054621 BFGS: 59 14:54:07 -159.034266 0.025317 BFGS: 60 14:54:07 -159.034373 0.022416 BFGS: 61 14:54:07 -159.034434 0.022387 BFGS: 62 14:54:07 -159.034475 0.022618 BFGS: 63 14:54:07 -159.034477 0.023117 BFGS: 64 14:54:08 -159.034577 0.021908 BFGS: 65 14:54:08 -159.034680 0.018832 BFGS: 66 14:54:08 -159.034746 0.015845 BFGS: 67 14:54:08 -159.034792 0.015371 BFGS: 68 14:54:08 -159.034828 0.013468 BFGS: 69 14:54:08 -159.034877 0.008879 BFGS: 70 14:54:08 -159.034890 0.005810 BFGS: 71 14:54:08 -159.034883 0.006509 BFGS: 72 14:54:08 -159.034883 0.006891 BFGS: 73 14:54:08 -159.034898 0.005509 BFGS: 74 14:54:08 -159.034911 0.002507 BFGS: 75 14:54:08 -159.034918 0.000616 BFGS: 76 14:54:08 -159.034917 0.000238 BFGS: 77 14:54:08 -159.034920 0.000090 BFGS: 78 14:54:08 -159.034918 0.000036 BFGS: 79 14:54:08 -159.034920 0.000005 BFGS: 80 14:54:08 -159.034921 0.000001 BFGS: 81 14:54:08 -159.034921 0.000001 BFGS: 82 14:54:08 -159.034917 0.000001 BFGS: 83 14:54:08 -159.034922 0.000000 BFGS: 84 14:54:08 -159.034923 0.000001 BFGS: 85 14:54:08 -159.034922 0.000000 BFGS: 86 14:54:08 -159.034921 0.000000 BFGS: 87 14:54:08 -159.034923 0.000000 BFGS: 88 14:54:08 -159.034922 0.000000 BFGS: 89 14:54:08 -159.034920 0.000000 BFGS: 90 14:54:08 -159.034923 0.000000 BFGS: 91 14:54:08 -159.034921 0.000000 BFGS: 92 14:54:08 -159.034921 0.000000 BFGS: 93 14:54:08 -159.034921 0.000000 BFGS: 94 14:54:08 -159.034921 0.000000 BFGS: 95 14:54:08 -159.034921 0.000000 BFGS: 96 14:54:08 -159.034921 0.000000 BFGS: 97 14:54:08 -159.034921 0.000000 BFGS: 98 14:54:08 -159.034921 0.000000 BFGS: 99 14:54:08 -159.034921 0.000000 BFGS: 100 14:54:08 -159.034921 0.000000 BFGS: 101 14:54:08 -159.034922 0.000000 BFGS: 102 14:54:08 -159.034921 0.000000 BFGS: 103 14:54:08 -159.034922 0.000000 BFGS: 104 14:54:08 -159.034921 0.000000 BFGS: 105 14:54:08 -159.034921 0.000000 BFGS: 106 14:54:08 -159.034921 0.000000 BFGS: 107 14:54:08 -159.034921 0.000000 BFGS: 108 14:54:08 -159.034921 0.000000 BFGS: 109 14:54:08 -159.034921 0.000000 Minimization converged after 109 steps. Maximum force component: 4.51256595563425e-09 eV/Angstrom Maximum stress component: 2.5889641631905354e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.17442287e-01 7.25944467e-01 3.86069405e-01] [8.25577133e-02 2.25944467e-01 1.13930595e-01] [8.25577133e-02 2.74055533e-01 6.13930595e-01] [9.17442287e-01 7.74055533e-01 8.86069405e-01] [5.82557713e-01 2.74055534e-01 3.86069405e-01] [4.17442287e-01 7.74055534e-01 1.13930595e-01] [4.17442287e-01 7.25944466e-01 6.13930595e-01] [5.82557713e-01 2.25944466e-01 8.86069405e-01] [7.50000000e-01 4.63384886e-11 1.62510102e-01] [2.50000000e-01 5.00000000e-01 3.37489898e-01] [2.50000000e-01 1.00000000e+00 8.37489898e-01] [7.50000000e-01 5.00000000e-01 6.62510102e-01]] cellpar = Cell([[4.919407383567003, -4.8772201796995506e-18, -0.40411635549578545], [-4.740014612452021e-18, 4.522491274492375, 2.4342176078524702e-18], [0.4404429834751001, -2.8299936733612735e-19, 5.361620283620159]]) forces = [[ 8.75031012e-10 -5.75614746e-10 -4.22400289e-09] [-8.75031012e-10 -5.75614746e-10 4.22400289e-09] [-8.75031012e-10 5.75614746e-10 4.22400289e-09] [ 8.75031012e-10 5.75614746e-10 -4.22400289e-09] [-3.60210224e-10 -1.10602862e-09 -3.08852309e-09] [ 3.60210224e-10 -1.10602862e-09 3.08852309e-09] [ 3.60210224e-10 1.10602862e-09 3.08852309e-09] [-3.60210224e-10 1.10602862e-09 -3.08852309e-09] [ 4.01329246e-09 -4.51256596e-09 1.60276863e-09] [-4.01329246e-09 -4.51256596e-09 -1.60276863e-09] [-4.01329246e-09 4.51256596e-09 -1.60276863e-09] [ 4.01329246e-09 4.51256596e-09 1.60276863e-09]] stress = [-4.36337403e-12 -2.58896416e-10 -1.41623977e-10 -1.48396494e-26 -2.99439353e-11 -3.24749709e-28] energy per atom = -13.252910078482108 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_14_2e_e, while relaxed is A2B_oP12_60_d_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.