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_001 ==== 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 16:57:05 -241.027378 1.062482 BFGS: 1 16:57:05 -241.074689 1.034786 BFGS: 2 16:57:05 -241.219295 0.942414 BFGS: 3 16:57:05 -241.347886 0.848354 BFGS: 4 16:57:05 -241.461135 0.752671 BFGS: 5 16:57:05 -241.559482 0.655413 BFGS: 6 16:57:05 -241.643196 0.556619 BFGS: 7 16:57:05 -241.712427 0.456325 BFGS: 8 16:57:05 -241.767243 0.354572 BFGS: 9 16:57:05 -241.807659 0.251425 BFGS: 10 16:57:05 -241.833691 0.147004 BFGS: 11 16:57:05 -241.845476 0.063418 BFGS: 12 16:57:05 -241.847043 0.062513 BFGS: 13 16:57:05 -241.848638 0.073319 BFGS: 14 16:57:05 -241.849823 0.066753 BFGS: 15 16:57:05 -241.850283 0.054155 BFGS: 16 16:57:05 -241.850557 0.044904 BFGS: 17 16:57:05 -241.850870 0.038332 BFGS: 18 16:57:05 -241.851183 0.037448 BFGS: 19 16:57:05 -241.851422 0.041542 BFGS: 20 16:57:05 -241.851633 0.046174 BFGS: 21 16:57:05 -241.851915 0.048799 BFGS: 22 16:57:06 -241.852310 0.045536 BFGS: 23 16:57:06 -241.852750 0.033626 BFGS: 24 16:57:06 -241.853128 0.027323 BFGS: 25 16:57:06 -241.853426 0.023021 BFGS: 26 16:57:06 -241.853661 0.013966 BFGS: 27 16:57:06 -241.853802 0.008248 BFGS: 28 16:57:06 -241.853852 0.006091 BFGS: 29 16:57:06 -241.853867 0.005169 BFGS: 30 16:57:06 -241.853876 0.003070 BFGS: 31 16:57:06 -241.853883 0.001792 BFGS: 32 16:57:06 -241.853886 0.002185 BFGS: 33 16:57:06 -241.853887 0.002248 BFGS: 34 16:57:06 -241.853889 0.002005 BFGS: 35 16:57:06 -241.853892 0.001570 BFGS: 36 16:57:06 -241.853894 0.001061 BFGS: 37 16:57:06 -241.853895 0.001136 BFGS: 38 16:57:06 -241.853896 0.001010 BFGS: 39 16:57:06 -241.853896 0.000767 BFGS: 40 16:57:06 -241.853896 0.000418 BFGS: 41 16:57:06 -241.853896 0.000194 BFGS: 42 16:57:06 -241.853896 0.000131 BFGS: 43 16:57:06 -241.853896 0.000105 BFGS: 44 16:57:06 -241.853896 0.000060 BFGS: 45 16:57:06 -241.853896 0.000022 BFGS: 46 16:57:06 -241.853896 0.000005 BFGS: 47 16:57:06 -241.853896 0.000001 BFGS: 48 16:57:06 -241.853896 0.000000 BFGS: 49 16:57:06 -241.853896 0.000000 Minimization converged after 49 steps. Maximum force component: 1.2690948264070668e-09 eV/Angstrom Maximum stress component: 1.1592908225893367e-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 2.53735035e-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 2.91795290e-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 0.00000000e+00] [2.61026458e-01 9.34417115e-01 2.89982897e-34] [8.70118003e-01 5.35123376e-01 3.29855545e-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 1.38466833e-32] [4.64876624e-01 1.29881997e-01 0.00000000e+00] [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([[10.157623338377723, -1.0741088444483482e-36, -7.510948755123052e-32], [-5.229215256335996e-36, 10.157623338377732, -3.02658470702572e-18], [-6.270682245037032e-32, -1.5745666503136143e-18, 5.313223540933767]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.92894593e-10 -5.92894593e-10 1.76659997e-28] [ 5.92894593e-10 5.92894593e-10 -1.76651811e-28] [ 5.92894593e-10 -5.92894593e-10 1.76659997e-28] [-5.92894593e-10 5.92894593e-10 -1.76659997e-28] [ 2.02360704e-10 -1.26909483e-09 3.78141900e-28] [-2.02360704e-10 1.26909483e-09 -3.78141900e-28] [ 1.26909483e-09 2.02360704e-10 -6.02957790e-29] [-1.26909483e-09 -2.02360704e-10 6.02957790e-29] [-2.02360704e-10 -1.26909483e-09 3.78133714e-28] [ 2.02360704e-10 1.26909483e-09 -3.78141900e-28] [-1.26909483e-09 2.02360704e-10 -6.02957790e-29] [ 1.26909483e-09 -2.02360704e-10 6.02957790e-29] [-3.53713553e-10 3.58906933e-10 -1.06956963e-28] [ 3.53713553e-10 -3.58906933e-10 1.06924217e-28] [-3.58906933e-10 -3.53713553e-10 1.05425906e-28] [ 3.58906933e-10 3.53713553e-10 -1.05393161e-28] [ 3.53713553e-10 3.58906933e-10 -1.06924217e-28] [-3.53713553e-10 -3.58906933e-10 1.06940590e-28] [ 3.58906933e-10 -3.53713553e-10 1.05393161e-28] [-3.58906933e-10 3.53713553e-10 -1.05429999e-28] [ 1.18646819e-10 1.18646819e-10 3.53243476e-11] [-1.18646819e-10 -1.18646819e-10 3.53243476e-11] [-1.18646819e-10 1.18646819e-10 3.53243476e-11] [ 1.18646819e-10 -1.18646819e-10 3.53243476e-11] [-1.18646819e-10 1.18646819e-10 -3.53243476e-11] [ 1.18646819e-10 -1.18646819e-10 -3.53243476e-11] [ 1.18646819e-10 1.18646819e-10 -3.53243476e-11] [-1.18646819e-10 -1.18646819e-10 -3.53243476e-11]] stress = [-1.15929082e-10 -1.15929082e-10 -1.13195534e-10 -2.48553750e-26 -1.85563963e-34 -6.37069562e-50] energy per atom = -8.061796534222115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0