element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 15:57:01 4.830071 3.6314 BFGS: 1 15:57:01 4.278018 3.4715 BFGS: 2 15:57:01 3.723899 3.2935 BFGS: 3 15:57:01 3.172627 3.1084 BFGS: 4 15:57:01 2.630388 2.9196 BFGS: 5 15:57:01 2.104517 2.7259 BFGS: 6 15:57:01 1.576333 3.6562 BFGS: 7 15:57:01 0.382323 4.8107 BFGS: 8 15:57:01 -0.201269 4.1063 BFGS: 9 15:57:01 -1.147660 4.6279 BFGS: 10 15:57:01 -2.065220 4.2435 BFGS: 11 15:57:01 -2.929710 3.8770 BFGS: 12 15:57:01 -3.746070 3.5284 BFGS: 13 15:57:01 -4.519963 3.1980 BFGS: 14 15:57:01 -5.257904 2.8861 BFGS: 15 15:57:01 -5.967492 2.5932 BFGS: 16 15:57:01 -6.657764 2.3200 BFGS: 17 15:57:01 -7.339755 2.0676 BFGS: 18 15:57:01 -8.027206 1.9735 BFGS: 19 15:57:01 -8.735782 2.0292 BFGS: 20 15:57:01 -9.463676 2.0803 BFGS: 21 15:57:01 -9.267957 2.0688 BFGS: 22 15:57:01 -9.454212 2.0824 BFGS: 23 15:57:01 -9.623323 2.0962 BFGS: 24 15:57:01 -9.760288 2.1095 BFGS: 25 15:57:01 -9.957072 2.1288 BFGS: 26 15:57:01 -10.087027 2.1453 BFGS: 27 15:57:01 -10.207161 2.1618 BFGS: 28 15:57:01 -10.311765 2.1783 BFGS: 29 15:57:01 -10.414345 2.1948 BFGS: 30 15:57:01 -10.505668 2.2113 BFGS: 31 15:57:01 -10.593235 2.2278 BFGS: 32 15:57:01 -10.676758 2.2443 BFGS: 33 15:57:01 -10.757431 2.2608 BFGS: 34 15:57:01 -10.836436 2.2772 BFGS: 35 15:57:01 -10.914773 2.2937 BFGS: 36 15:57:01 -10.991324 2.3102 Minimization stalled after 37 steps. Maximum force component: 1.9775341014524428 eV/Angstrom Maximum stress component: 0.01673649210233152 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.00000194e-01] [4.72597431e-17 2.18432350e-16 4.99999806e-01] [6.66666667e-01 3.33333333e-01 8.33333527e-01] [6.66666667e-01 3.33333333e-01 8.33333140e-01] [3.33333333e-01 6.66666667e-01 1.66666860e-01] [3.33333333e-01 6.66666667e-01 1.66666473e-01]] cellpar = Cell([[4.681984178149433, 1.2668342090506766e-18, 9.972474490911516e-17], [-2.3409920890747165, 4.054717238394215, 1.2011548066207382e-16], [5.649911628017411e-17, 1.2753952767958533e-15, 13.71344168036971]]) forces = [[ 8.14740251e-18 1.83917190e-16 1.97753410e+00] [-8.14740251e-18 -1.83917190e-16 -1.97753410e+00] [ 8.14740251e-18 1.83917190e-16 1.97753410e+00] [-8.14740251e-18 -1.83917190e-16 -1.97753410e+00] [ 8.14740251e-18 1.83917190e-16 1.97753410e+00] [-8.14740251e-18 -1.83917190e-16 -1.97753410e+00]] stress = [-1.44365105e-02 -1.44365105e-02 -1.67364921e-02 1.26701364e-18 1.46716126e-19 -1.32525957e-18] energy per atom = -1.8318872506343415 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 15:57:02 7.706900 4.3639 BFGS: 1 15:57:02 7.158148 4.2999 BFGS: 2 15:57:02 6.605802 4.2166 BFGS: 3 15:57:02 6.052447 4.1160 BFGS: 4 15:57:02 5.500565 4.0014 BFGS: 5 15:57:02 4.952971 3.8724 BFGS: 6 15:57:02 4.412823 3.7286 BFGS: 7 15:57:02 3.883623 3.5696 BFGS: 8 15:57:02 3.369213 3.3949 BFGS: 9 15:57:02 2.873737 3.2046 BFGS: 10 15:57:02 2.401278 3.0069 BFGS: 11 15:57:02 1.954502 2.8124 BFGS: 12 15:57:02 1.461199 4.8729 BFGS: 13 15:57:02 0.362742 4.7793 BFGS: 14 15:57:02 -0.116421 3.8520 BFGS: 15 15:57:02 -0.918431 4.9449 BFGS: 16 15:57:02 -1.743394 4.5789 BFGS: 17 15:57:02 -2.522762 4.2274 BFGS: 18 15:57:02 -3.259926 3.8907 BFGS: 19 15:57:02 -3.958446 3.5689 BFGS: 20 15:57:02 -4.622084 3.2621 BFGS: 21 15:57:02 -5.254865 2.9707 BFGS: 22 15:57:02 -5.861157 2.6950 BFGS: 23 15:57:02 -6.445788 2.4355 BFGS: 24 15:57:02 -7.014198 2.1928 BFGS: 25 15:57:02 -7.572645 1.9775 BFGS: 26 15:57:02 -8.128428 2.0147 BFGS: 27 15:57:02 -8.687976 2.0582 BFGS: 28 15:57:02 -9.252247 2.0967 BFGS: 29 15:57:02 -9.425800 2.1058 BFGS: 30 15:57:02 -9.565260 2.1171 BFGS: 31 15:57:02 -9.026674 2.0986 BFGS: 32 15:57:02 -9.415034 2.1185 BFGS: 33 15:57:02 -9.422349 2.1160 BFGS: 34 15:57:02 -9.695099 2.1358 BFGS: 35 15:57:02 -9.357157 2.1381 BFGS: 36 15:57:02 -9.692064 2.1517 BFGS: 37 15:57:02 -9.609163 2.1516 BFGS: 38 15:57:02 -9.891395 2.1693 BFGS: 39 15:57:02 -9.809432 2.1845 BFGS: 40 15:57:02 -10.064293 2.1959 BFGS: 41 15:57:02 -10.019083 2.2105 BFGS: 42 15:57:02 -10.217491 2.2276 BFGS: 43 15:57:02 -10.411862 2.2431 BFGS: 44 15:57:02 -10.489618 2.2597 BFGS: 45 15:57:02 -10.565115 2.2763 BFGS: 46 15:57:02 -10.636832 2.2929 BFGS: 47 15:57:02 -10.704904 2.3093 BFGS: 48 15:57:02 -10.769452 2.3257 BFGS: 49 15:57:02 -10.830582 2.3420 BFGS: 50 15:57:02 -10.882901 2.3586 BFGS: 51 15:57:02 -10.933014 2.3750 BFGS: 52 15:57:02 -10.979270 2.3914 BFGS: 53 15:57:02 -11.020663 2.4078 BFGS: 54 15:57:02 -11.057807 2.4243 BFGS: 55 15:57:02 -11.090540 2.4407 BFGS: 56 15:57:02 -11.118638 2.4572 BFGS: 57 15:57:02 -11.143739 2.4737 Minimization stalled after 58 steps. Maximum force component: 1.9775017909495234 eV/Angstrom Maximum stress component: 0.01115914411732956 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 4.99999665e-01] [0.00000000e+00 7.44511949e-17 5.00000335e-01] [6.66666667e-01 3.33333333e-01 8.33332998e-01] [6.66666667e-01 3.33333333e-01 8.33333668e-01] [3.33333333e-01 6.66666667e-01 1.66666332e-01] [3.33333333e-01 6.66666667e-01 1.66667002e-01]] cellpar = Cell([[4.685969239626513, -5.894516222518452e-17, 1.838059294949908e-16], [-2.3429846198132567, 4.058168402869009, 2.5563145621887304e-16], [5.411431432364097e-17, 1.4991891143400184e-15, 14.561172131925494]]) forces = [[ 7.34907551e-18 2.03599623e-16 1.97750179e+00] [-7.34907551e-18 -2.03599623e-16 -1.97750179e+00] [ 7.34907551e-18 2.03599623e-16 1.97750179e+00] [-7.34907551e-18 -2.03599623e-16 -1.97750179e+00] [ 7.34907551e-18 2.03599623e-16 1.97750179e+00] [-7.34907551e-18 -2.03599623e-16 -1.97750179e+00]] stress = [-1.11591441e-02 -1.11591441e-02 2.09074384e-07 1.14892529e-18 4.14699618e-20 -2.71149724e-19] energy per atom = -1.8572898025214835 ===============================================