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: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== 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 15:56:29 22.989566 21.6715 BFGS: 1 15:56:29 16.328041 21.6995 BFGS: 2 15:56:29 9.391248 21.2126 BFGS: 3 15:56:29 2.759232 20.9865 BFGS: 4 15:56:29 -3.972118 21.1956 BFGS: 5 15:56:29 -11.244361 21.0866 BFGS: 6 15:56:29 -17.016161 12.2716 BFGS: 7 15:56:29 -19.379587 10.8326 BFGS: 8 15:56:29 -21.259296 9.1958 BFGS: 9 15:56:29 -22.623041 6.7109 BFGS: 10 15:56:29 -23.547853 4.6709 BFGS: 11 15:56:29 -24.146668 3.6342 BFGS: 12 15:56:29 -24.581295 3.3677 BFGS: 13 15:56:29 -24.918157 3.1038 BFGS: 14 15:56:29 -25.179440 3.1282 BFGS: 15 15:56:29 -25.378204 3.6785 BFGS: 16 15:56:29 -25.514942 4.0983 BFGS: 17 15:56:29 -25.595035 4.4014 BFGS: 18 15:56:29 -25.628637 4.5935 BFGS: 19 15:56:29 -25.637050 4.6280 BFGS: 20 15:56:29 -25.664286 4.6998 BFGS: 21 15:56:29 -25.697645 4.7036 BFGS: 22 15:56:29 -25.746555 4.6462 BFGS: 23 15:56:29 -25.794631 4.6174 BFGS: 24 15:56:29 -25.810206 4.7165 BFGS: 25 15:56:29 -25.816905 4.7840 BFGS: 26 15:56:29 -25.817712 4.7953 BFGS: 27 15:56:29 -25.817752 4.7959 BFGS: 28 15:56:29 -25.818807 4.8063 BFGS: 29 15:56:29 -25.820627 4.8181 BFGS: 30 15:56:29 -25.826209 4.8349 BFGS: 31 15:56:29 -25.840334 4.8257 BFGS: 32 15:56:29 -25.878096 4.7392 BFGS: 33 15:56:29 -25.968682 4.3959 BFGS: 34 15:56:29 -26.120132 3.8732 BFGS: 35 15:56:29 -26.330713 3.2801 BFGS: 36 15:56:29 -26.591759 2.6755 BFGS: 37 15:56:29 -26.853248 2.1952 BFGS: 38 15:56:29 -27.080445 1.8792 BFGS: 39 15:56:29 -27.301330 1.9347 BFGS: 40 15:56:29 -27.489376 1.9079 BFGS: 41 15:56:29 -27.635105 1.8193 BFGS: 42 15:56:29 -27.752286 1.6946 BFGS: 43 15:56:29 -27.849507 1.5474 BFGS: 44 15:56:29 -27.931748 1.3818 BFGS: 45 15:56:29 -28.001556 1.2055 BFGS: 46 15:56:29 -28.060287 1.0246 BFGS: 47 15:56:29 -28.108608 0.8398 BFGS: 48 15:56:29 -28.146853 0.6497 BFGS: 49 15:56:29 -28.175006 0.4540 BFGS: 50 15:56:29 -28.193281 0.2636 BFGS: 51 15:56:29 -28.202352 0.0995 BFGS: 52 15:56:29 -28.204297 0.0364 BFGS: 53 15:56:29 -28.204612 0.0268 BFGS: 54 15:56:29 -28.204692 0.0121 BFGS: 55 15:56:29 -28.204705 0.0059 BFGS: 56 15:56:29 -28.204708 0.0020 BFGS: 57 15:56:29 -28.204709 0.0003 BFGS: 58 15:56:29 -28.204709 0.0001 BFGS: 59 15:56:29 -28.204709 0.0000 BFGS: 60 15:56:29 -28.204709 0.0000 BFGS: 61 15:56:29 -28.204709 0.0000 BFGS: 62 15:56:29 -28.204709 0.0000 Minimization converged after 62 steps. Maximum force component: 2.6338092794693985e-09 eV/Angstrom Maximum stress component: 2.089421486543514e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.86510597e-01] [4.72597431e-17 2.18432350e-16 4.13489403e-01] [6.66666667e-01 3.33333333e-01 9.19843930e-01] [6.66666667e-01 3.33333333e-01 7.46822736e-01] [3.33333333e-01 6.66666667e-01 2.53177264e-01] [3.33333333e-01 6.66666667e-01 8.01560695e-02]] cellpar = Cell([[2.887424065227421, 1.2123958446227097e-16, 8.731781546549264e-16], [-1.4437120326137105, 2.500582591985483, 2.559460192872583e-16], [2.682733038297779e-15, 2.298270784796184e-15, 13.482088498377095]]) forces = [[ 5.24088496e-25 4.48981383e-25 2.63380928e-09] [-5.24088477e-25 -4.48981403e-25 -2.63380928e-09] [ 5.24088493e-25 4.48981390e-25 2.63380928e-09] [-5.24088465e-25 -4.48981383e-25 -2.63380928e-09] [ 5.24088485e-25 4.48981362e-25 2.63380928e-09] [-5.24088485e-25 -4.48981376e-25 -2.63380928e-09]] stress = [ 2.08942149e-10 2.08942149e-10 1.31104057e-10 -7.19272498e-26 -8.12231773e-26 -3.32882547e-25] energy per atom = -4.700784826735784 =============================================== ==== 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 15:56:30 19.655310 23.4996 BFGS: 1 15:56:30 12.578609 22.6973 BFGS: 2 15:56:30 5.667491 22.5215 BFGS: 3 15:56:30 -1.269234 22.6827 BFGS: 4 15:56:30 -8.345691 23.1853 BFGS: 5 15:56:30 -15.312860 21.5427 BFGS: 6 15:56:30 -20.276957 11.9090 BFGS: 7 15:56:30 -22.902021 5.3824 BFGS: 8 15:56:30 -23.708785 3.9753 BFGS: 9 15:56:30 -24.084411 3.6934 BFGS: 10 15:56:30 -24.343566 3.7820 BFGS: 11 15:56:30 -24.563065 4.1124 BFGS: 12 15:56:30 -24.753521 4.3551 BFGS: 13 15:56:30 -24.916918 4.5189 BFGS: 14 15:56:30 -25.058236 4.6184 BFGS: 15 15:56:30 -25.184257 4.6697 BFGS: 16 15:56:30 -25.300954 4.6881 BFGS: 17 15:56:30 -25.411414 4.6786 BFGS: 18 15:56:30 -25.517844 4.6452 BFGS: 19 15:56:30 -25.621120 4.5921 BFGS: 20 15:56:30 -25.720593 4.5269 BFGS: 21 15:56:30 -25.815326 4.4503 BFGS: 22 15:56:30 -25.902700 4.3623 BFGS: 23 15:56:30 -25.979538 4.2788 BFGS: 24 15:56:30 -26.047128 4.2479 BFGS: 25 15:56:30 -26.083132 4.4123 BFGS: 26 15:56:30 -26.118166 4.9041 BFGS: 27 15:56:30 -26.132051 4.9592 BFGS: 28 15:56:30 -26.149311 5.0433 BFGS: 29 15:56:30 -26.152402 5.0631 BFGS: 30 15:56:30 -26.164377 5.0976 BFGS: 31 15:56:30 -26.190964 5.0998 BFGS: 32 15:56:30 -26.246892 4.9891 BFGS: 33 15:56:30 -26.337401 4.6436 BFGS: 34 15:56:30 -26.469868 4.0268 BFGS: 35 15:56:30 -26.631684 3.3319 BFGS: 36 15:56:30 -26.826974 2.7217 BFGS: 37 15:56:30 -27.049749 2.1652 BFGS: 38 15:56:30 -27.280928 1.9716 BFGS: 39 15:56:30 -27.468836 1.9289 BFGS: 40 15:56:30 -27.613549 1.8385 BFGS: 41 15:56:30 -27.730889 1.7203 BFGS: 42 15:56:30 -27.829537 1.5811 BFGS: 43 15:56:30 -27.913874 1.4223 BFGS: 44 15:56:30 -27.985904 1.2484 BFGS: 45 15:56:30 -28.046752 1.0693 BFGS: 46 15:56:30 -28.097138 0.8868 BFGS: 47 15:56:30 -28.137520 0.7033 BFGS: 48 15:56:30 -28.168080 0.5116 BFGS: 49 15:56:30 -28.188894 0.3228 BFGS: 50 15:56:30 -28.200385 0.1475 BFGS: 51 15:56:30 -28.204012 0.0377 BFGS: 52 15:56:30 -28.204532 0.0254 BFGS: 53 15:56:30 -28.204688 0.0089 BFGS: 54 15:56:30 -28.204705 0.0057 BFGS: 55 15:56:30 -28.204708 0.0028 BFGS: 56 15:56:30 -28.204709 0.0009 BFGS: 57 15:56:30 -28.204709 0.0002 BFGS: 58 15:56:30 -28.204709 0.0000 BFGS: 59 15:56:30 -28.204709 0.0000 BFGS: 60 15:56:30 -28.204709 0.0000 BFGS: 61 15:56:30 -28.204709 0.0000 BFGS: 62 15:56:30 -28.204709 0.0000 Minimization converged after 62 steps. Maximum force component: 1.2446891202907067e-10 eV/Angstrom Maximum stress component: 6.434637106769277e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.86510597e-01] [0.00000000e+00 7.44511949e-17 4.13489403e-01] [6.66666667e-01 3.33333333e-01 9.19843930e-01] [6.66666667e-01 3.33333333e-01 7.46822736e-01] [3.33333333e-01 6.66666667e-01 2.53177264e-01] [3.33333333e-01 6.66666667e-01 8.01560695e-02]] cellpar = Cell([[2.8874240649167535, 8.84362015522416e-17, -6.537583406380006e-16], [-1.4437120324583768, 2.5005825917164373, 3.0772489871359437e-16], [-2.7105720685358176e-15, 1.467232507530594e-16, 13.482088498934493]]) forces = [[ 2.50243788e-26 -1.35454637e-27 -1.24468912e-10] [-2.50243838e-26 1.35455151e-27 1.24468912e-10] [ 2.50243906e-26 -1.35454637e-27 -1.24468912e-10] [-2.50243788e-26 1.35454637e-27 1.24468912e-10] [ 2.50243783e-26 -1.35454551e-27 -1.24468912e-10] [-2.50243848e-26 1.35454979e-27 1.24468912e-10]] stress = [-6.43463711e-11 -6.43463711e-11 1.39758258e-11 8.07323599e-28 -9.77248185e-27 9.15003416e-26] energy per atom = -4.700784826735799 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0