element(s): ['Ta'] AFLOW prototype label: A_tP30_136_af2ij Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3544', '0.51952793', '0.60437979', '0.067435618', '0.73877911', '0.87124792', '0.5347056', '0.81892311', '0.25057385'] model name: MEAM_LAMMPS_LeeBaskesKim_2001_Ta__MO_644143102837_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60437979 0.60437979 0. ] [0.06743562 0.73877911 0. ] [0.87124792 0.5347056 0. ] [0.81892311 0.81892311 0.25057385]] spacegroup = 136 cell = [[10.3544, 0, 0], [0, 10.3544, 0], [0, 0, 5.3794]] ========================================= Step Time Energy fmax BFGS: 0 09:54:13 -241.027378 1.062482 BFGS: 1 09:54:14 -241.074689 1.034786 BFGS: 2 09:54:14 -241.219295 0.942414 BFGS: 3 09:54:14 -241.347886 0.848354 BFGS: 4 09:54:14 -241.461135 0.752671 BFGS: 5 09:54:14 -241.559482 0.655413 BFGS: 6 09:54:14 -241.643196 0.556619 BFGS: 7 09:54:14 -241.712427 0.456325 BFGS: 8 09:54:14 -241.767243 0.354572 BFGS: 9 09:54:14 -241.807659 0.251425 BFGS: 10 09:54:14 -241.833691 0.147004 BFGS: 11 09:54:14 -241.845476 0.063418 BFGS: 12 09:54:14 -241.847043 0.062513 BFGS: 13 09:54:14 -241.848638 0.073319 BFGS: 14 09:54:14 -241.849823 0.066753 BFGS: 15 09:54:14 -241.850283 0.054155 BFGS: 16 09:54:14 -241.850557 0.044904 BFGS: 17 09:54:14 -241.850870 0.038332 BFGS: 18 09:54:14 -241.851183 0.037448 BFGS: 19 09:54:14 -241.851422 0.041542 BFGS: 20 09:54:14 -241.851633 0.046174 BFGS: 21 09:54:14 -241.851915 0.048799 BFGS: 22 09:54:14 -241.852310 0.045536 BFGS: 23 09:54:14 -241.852750 0.033626 BFGS: 24 09:54:15 -241.853128 0.027323 BFGS: 25 09:54:15 -241.853426 0.023021 BFGS: 26 09:54:15 -241.853661 0.013966 BFGS: 27 09:54:15 -241.853802 0.008248 BFGS: 28 09:54:15 -241.853852 0.006091 BFGS: 29 09:54:15 -241.853867 0.005169 BFGS: 30 09:54:15 -241.853876 0.003070 BFGS: 31 09:54:15 -241.853883 0.001792 BFGS: 32 09:54:15 -241.853886 0.002185 BFGS: 33 09:54:15 -241.853887 0.002248 BFGS: 34 09:54:15 -241.853889 0.002005 BFGS: 35 09:54:15 -241.853892 0.001570 BFGS: 36 09:54:15 -241.853894 0.001061 BFGS: 37 09:54:15 -241.853895 0.001136 BFGS: 38 09:54:15 -241.853896 0.001010 BFGS: 39 09:54:15 -241.853896 0.000767 BFGS: 40 09:54:15 -241.853896 0.000418 BFGS: 41 09:54:15 -241.853896 0.000194 BFGS: 42 09:54:15 -241.853896 0.000131 BFGS: 43 09:54:15 -241.853896 0.000105 BFGS: 44 09:54:16 -241.853896 0.000060 BFGS: 45 09:54:16 -241.853896 0.000022 BFGS: 46 09:54:16 -241.853896 0.000005 BFGS: 47 09:54:16 -241.853896 0.000001 BFGS: 48 09:54:16 -241.853896 0.000000 BFGS: 49 09:54:16 -241.853896 0.000000 Minimization converged after 49 steps. Maximum force component: 1.2690958477255133e-09 eV/Angstrom Maximum stress component: 1.1592915759637597e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.02396355e-01 6.02396355e-01 0.00000000e+00] [3.97603645e-01 3.97603645e-01 2.31986318e-33] [8.97603645e-01 1.02396355e-01 5.00000000e-01] [1.02396355e-01 8.97603645e-01 5.00000000e-01] [6.55828845e-02 7.38973542e-01 0.00000000e+00] [9.34417115e-01 2.61026458e-01 4.92970925e-33] [7.61026458e-01 5.65582885e-01 5.00000000e-01] [2.38973542e-01 4.34417115e-01 5.00000000e-01] [4.34417115e-01 2.38973542e-01 5.00000000e-01] [5.65582885e-01 7.61026458e-01 5.00000000e-01] [7.38973542e-01 6.55828845e-02 6.23463229e-33] [2.61026458e-01 9.34417115e-01 0.00000000e+00] [8.70118003e-01 5.35123376e-01 2.89982897e-33] [1.29881997e-01 4.64876624e-01 0.00000000e+00] [9.64876624e-01 3.70118003e-01 5.00000000e-01] [3.51233756e-02 6.29881997e-01 5.00000000e-01] [6.29881997e-01 3.51233756e-02 5.00000000e-01] [3.70118003e-01 9.64876624e-01 5.00000000e-01] [5.35123376e-01 8.70118003e-01 2.89982897e-34] [4.64876624e-01 1.29881997e-01 6.52461519e-34] [8.16991942e-01 8.16991942e-01 2.51615356e-01] [1.83008058e-01 1.83008058e-01 2.51615356e-01] [6.83008058e-01 3.16991942e-01 7.51615356e-01] [3.16991942e-01 6.83008058e-01 7.51615356e-01] [6.83008058e-01 3.16991942e-01 2.48384644e-01] [3.16991942e-01 6.83008058e-01 2.48384644e-01] [8.16991942e-01 8.16991942e-01 7.48384644e-01] [1.83008058e-01 1.83008058e-01 7.48384644e-01]] cellpar = Cell([[10.157623338377725, -7.65292140272133e-37, 9.711881016932842e-32], [-1.4703377067659406e-37, 10.157623338377727, 1.3918324190767353e-17], [-1.7004619630236094e-32, 7.198644625651409e-18, 5.313223540933768]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.92898821e-10 -5.92898821e-10 -8.12410318e-28] [ 5.92898821e-10 5.92898821e-10 8.12410318e-28] [ 5.92898821e-10 -5.92898821e-10 -8.12410318e-28] [-5.92898821e-10 5.92898821e-10 8.12410318e-28] [ 2.02350805e-10 -1.26909585e-09 -1.73895870e-27] [-2.02350805e-10 1.26909585e-09 1.73889321e-27] [ 1.26909585e-09 2.02350805e-10 2.77255740e-28] [-1.26909585e-09 -2.02350805e-10 -2.77251647e-28] [-2.02350805e-10 -1.26909585e-09 -1.73890958e-27] [ 2.02350805e-10 1.26909585e-09 1.73894232e-27] [-1.26909585e-09 2.02350805e-10 2.77268020e-28] [ 1.26909585e-09 -2.02350805e-10 -2.77235275e-28] [-3.53717330e-10 3.58913987e-10 4.91730775e-28] [ 3.53717330e-10 -3.58913987e-10 -4.91812638e-28] [-3.58913987e-10 -3.53717330e-10 -4.84712467e-28] [ 3.58913987e-10 3.53717330e-10 4.84696094e-28] [ 3.53717330e-10 3.58913987e-10 4.91849476e-28] [-3.53717330e-10 -3.58913987e-10 -4.91714402e-28] [ 3.58913987e-10 -3.53717330e-10 -4.84675629e-28] [-3.58913987e-10 3.53717330e-10 4.84716560e-28] [ 1.18650861e-10 1.18650861e-10 3.53201600e-11] [-1.18650861e-10 -1.18650861e-10 3.53201600e-11] [-1.18650861e-10 1.18650861e-10 3.53201600e-11] [ 1.18650861e-10 -1.18650861e-10 3.53201600e-11] [-1.18650861e-10 1.18650861e-10 -3.53201600e-11] [ 1.18650861e-10 -1.18650861e-10 -3.53201600e-11] [ 1.18650861e-10 1.18650861e-10 -3.53201600e-11] [-1.18650861e-10 -1.18650861e-10 -3.53201600e-11]] stress = [-1.15929158e-10 -1.15929158e-10 -1.13195316e-10 -1.37685612e-26 -2.71901764e-43 4.87643131e-59] energy per atom = -8.061796534222113 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0