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 16:04:24 22.989566 21.671543 BFGS: 1 16:04:24 16.328041 21.699455 BFGS: 2 16:04:24 9.391248 21.212550 BFGS: 3 16:04:24 2.759232 20.986497 BFGS: 4 16:04:24 -3.972118 21.195556 BFGS: 5 16:04:24 -11.244361 21.086634 BFGS: 6 16:04:24 -17.016161 12.271553 BFGS: 7 16:04:24 -19.379587 10.832616 BFGS: 8 16:04:24 -21.259296 9.195820 BFGS: 9 16:04:24 -22.623041 6.710945 BFGS: 10 16:04:24 -23.547853 4.670877 BFGS: 11 16:04:24 -24.146668 3.634175 BFGS: 12 16:04:24 -24.581295 3.367669 BFGS: 13 16:04:24 -24.918157 3.103765 BFGS: 14 16:04:25 -25.179440 3.128166 BFGS: 15 16:04:25 -25.378204 3.678523 BFGS: 16 16:04:25 -25.514942 4.098310 BFGS: 17 16:04:25 -25.595035 4.401425 BFGS: 18 16:04:25 -25.628637 4.593465 BFGS: 19 16:04:25 -25.637050 4.628002 BFGS: 20 16:04:25 -25.664286 4.699756 BFGS: 21 16:04:25 -25.697645 4.703621 BFGS: 22 16:04:25 -25.746555 4.646176 BFGS: 23 16:04:25 -25.794631 4.617431 BFGS: 24 16:04:25 -25.810206 4.716509 BFGS: 25 16:04:25 -25.816905 4.783953 BFGS: 26 16:04:25 -25.817712 4.795272 BFGS: 27 16:04:25 -25.817752 4.795925 BFGS: 28 16:04:25 -25.818807 4.806251 BFGS: 29 16:04:25 -25.820627 4.818072 BFGS: 30 16:04:25 -25.826209 4.834859 BFGS: 31 16:04:25 -25.840334 4.825655 BFGS: 32 16:04:25 -25.878096 4.739246 BFGS: 33 16:04:25 -25.968682 4.395877 BFGS: 34 16:04:25 -26.120132 3.873227 BFGS: 35 16:04:25 -26.330713 3.280147 BFGS: 36 16:04:25 -26.591759 2.675541 BFGS: 37 16:04:25 -26.853248 2.195224 BFGS: 38 16:04:25 -27.080445 1.879205 BFGS: 39 16:04:25 -27.301330 1.934721 BFGS: 40 16:04:25 -27.489376 1.907862 BFGS: 41 16:04:25 -27.635105 1.819259 BFGS: 42 16:04:25 -27.752286 1.694620 BFGS: 43 16:04:25 -27.849507 1.547360 BFGS: 44 16:04:26 -27.931748 1.381781 BFGS: 45 16:04:26 -28.001556 1.205525 BFGS: 46 16:04:26 -28.060287 1.024606 BFGS: 47 16:04:26 -28.108608 0.839763 BFGS: 48 16:04:26 -28.146853 0.649654 BFGS: 49 16:04:26 -28.175006 0.453963 BFGS: 50 16:04:26 -28.193281 0.263580 BFGS: 51 16:04:26 -28.202352 0.099514 BFGS: 52 16:04:26 -28.204297 0.036372 BFGS: 53 16:04:26 -28.204612 0.026756 BFGS: 54 16:04:26 -28.204692 0.012060 BFGS: 55 16:04:26 -28.204705 0.005941 BFGS: 56 16:04:26 -28.204708 0.001974 BFGS: 57 16:04:26 -28.204709 0.000298 BFGS: 58 16:04:26 -28.204709 0.000062 BFGS: 59 16:04:26 -28.204709 0.000004 BFGS: 60 16:04:27 -28.204709 0.000000 BFGS: 61 16:04:27 -28.204709 0.000000 BFGS: 62 16:04:27 -28.204709 0.000000 Minimization converged after 62 steps. Maximum force component: 2.633814244247986e-09 eV/Angstrom Maximum stress component: 2.0894258483030435e-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([[2.887424065227422, 9.52269142833279e-17, 9.359306571887666e-16], [-1.443712032613711, 2.500582591985483, 1.9319351673783762e-16], [2.952981048303832e-15, 2.142243023422093e-15, 13.482088498377095]]) forces = [[ 5.76884175e-25 4.18501205e-25 2.63381424e-09] [-5.76884184e-25 -4.18501202e-25 -2.63381424e-09] [ 5.76884179e-25 4.18501198e-25 2.63381424e-09] [-5.76884175e-25 -4.18501205e-25 -2.63381424e-09] [ 5.76884175e-25 4.18501198e-25 2.63381424e-09] [-5.76884186e-25 -4.18501212e-25 -2.63381424e-09]] stress = [ 2.08942585e-10 2.08942585e-10 1.31104131e-10 -6.78642187e-26 -8.82608220e-26 -2.76314234e-25] energy per atom = -4.700784826735782 =============================================== ==== 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 16:04:30 19.655310 23.499567 BFGS: 1 16:04:30 12.578609 22.697336 BFGS: 2 16:04:30 5.667491 22.521520 BFGS: 3 16:04:30 -1.269234 22.682738 BFGS: 4 16:04:30 -8.345691 23.185263 BFGS: 5 16:04:30 -15.312860 21.542693 BFGS: 6 16:04:30 -20.276957 11.908963 BFGS: 7 16:04:30 -22.902021 5.382427 BFGS: 8 16:04:30 -23.708785 3.975257 BFGS: 9 16:04:30 -24.084411 3.693355 BFGS: 10 16:04:30 -24.343566 3.782003 BFGS: 11 16:04:30 -24.563065 4.112411 BFGS: 12 16:04:30 -24.753521 4.355142 BFGS: 13 16:04:30 -24.916918 4.518946 BFGS: 14 16:04:30 -25.058236 4.618411 BFGS: 15 16:04:31 -25.184257 4.669723 BFGS: 16 16:04:31 -25.300954 4.688094 BFGS: 17 16:04:31 -25.411414 4.678594 BFGS: 18 16:04:31 -25.517844 4.645165 BFGS: 19 16:04:31 -25.621120 4.592146 BFGS: 20 16:04:31 -25.720593 4.526873 BFGS: 21 16:04:31 -25.815326 4.450332 BFGS: 22 16:04:31 -25.902700 4.362321 BFGS: 23 16:04:31 -25.979538 4.278812 BFGS: 24 16:04:31 -26.047128 4.247858 BFGS: 25 16:04:31 -26.083132 4.412300 BFGS: 26 16:04:31 -26.118166 4.904111 BFGS: 27 16:04:31 -26.132051 4.959182 BFGS: 28 16:04:31 -26.149311 5.043306 BFGS: 29 16:04:31 -26.152402 5.063143 BFGS: 30 16:04:31 -26.164377 5.097589 BFGS: 31 16:04:31 -26.190964 5.099761 BFGS: 32 16:04:31 -26.246892 4.989099 BFGS: 33 16:04:31 -26.337401 4.643586 BFGS: 34 16:04:31 -26.469868 4.026775 BFGS: 35 16:04:31 -26.631684 3.331915 BFGS: 36 16:04:31 -26.826974 2.721714 BFGS: 37 16:04:31 -27.049749 2.165205 BFGS: 38 16:04:31 -27.280928 1.971583 BFGS: 39 16:04:32 -27.468836 1.928880 BFGS: 40 16:04:32 -27.613549 1.838522 BFGS: 41 16:04:32 -27.730889 1.720326 BFGS: 42 16:04:32 -27.829537 1.581094 BFGS: 43 16:04:32 -27.913874 1.422343 BFGS: 44 16:04:32 -27.985904 1.248444 BFGS: 45 16:04:32 -28.046752 1.069269 BFGS: 46 16:04:32 -28.097138 0.886787 BFGS: 47 16:04:32 -28.137520 0.703280 BFGS: 48 16:04:32 -28.168080 0.511552 BFGS: 49 16:04:32 -28.188894 0.322770 BFGS: 50 16:04:32 -28.200385 0.147499 BFGS: 51 16:04:32 -28.204012 0.037657 BFGS: 52 16:04:32 -28.204532 0.025358 BFGS: 53 16:04:32 -28.204688 0.008893 BFGS: 54 16:04:32 -28.204705 0.005669 BFGS: 55 16:04:32 -28.204708 0.002806 BFGS: 56 16:04:32 -28.204709 0.000928 BFGS: 57 16:04:32 -28.204709 0.000198 BFGS: 58 16:04:32 -28.204709 0.000015 BFGS: 59 16:04:32 -28.204709 0.000002 BFGS: 60 16:04:32 -28.204709 0.000000 BFGS: 61 16:04:32 -28.204709 0.000000 BFGS: 62 16:04:32 -28.204709 0.000000 Minimization converged after 62 steps. Maximum force component: 1.2446531768202834e-10 eV/Angstrom Maximum stress component: 6.434733287879556e-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([[2.8874240649167544, 8.432760849979712e-17, -8.596751961886568e-16], [-1.4437120324583772, 2.500582591716434, 5.136417542639329e-16], [-3.6174377527491206e-15, 6.703023976514133e-16, 13.482088498934493]]) forces = [[ 3.33958461e-26 -6.18816594e-27 -1.24465318e-10] [-3.33959014e-26 6.18817964e-27 1.24465318e-10] [ 3.33958935e-26 -6.18817964e-27 -1.24465318e-10] [-3.33958461e-26 6.18816594e-27 1.24465318e-10] [ 3.33958619e-26 -6.18816594e-27 -1.24465318e-10] [-3.33958935e-26 6.18816594e-27 1.24465318e-10]] stress = [-6.43473329e-11 -6.43473329e-11 1.39757032e-11 2.73083872e-27 -1.31043180e-26 1.01938793e-25] energy per atom = -4.700784826735796 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0