element(s): ['Na', 'Sn'] AFLOW prototype label: A15B4_cI76_220_ae_c Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.0611', '0.20938699', '0.15437781', '0.96202731', '0.12325268'] model name: MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'Sn'] representative atom coordinates = [[0.375 0. 0.25 ] [0.65437781 0.46202731 0.62325268] [0.20938699 0.20938699 0.20938699]] spacegroup = 220 cell = [[13.0611, 0, 0], [0, 13.0611, 0], [0, 0, 13.0611]] ========================================= Step Time Energy fmax BFGS: 0 12:45:13 -127.090213 0.1364 BFGS: 1 12:45:13 -127.105056 0.1327 BFGS: 2 12:45:13 -127.351381 0.0586 BFGS: 3 12:45:13 -127.381627 0.0628 BFGS: 4 12:45:13 -127.384783 0.0628 BFGS: 5 12:45:13 -127.418301 0.0532 BFGS: 6 12:45:13 -127.437942 0.0376 BFGS: 7 12:45:13 -127.447664 0.0376 BFGS: 8 12:45:13 -127.448556 0.0370 BFGS: 9 12:45:13 -127.448693 0.0367 BFGS: 10 12:45:13 -127.448904 0.0363 BFGS: 11 12:45:14 -127.449433 0.0352 BFGS: 12 12:45:14 -127.450407 0.0333 BFGS: 13 12:45:14 -127.451732 0.0305 BFGS: 14 12:45:14 -127.452745 0.0286 BFGS: 15 12:45:14 -127.453223 0.0281 BFGS: 16 12:45:14 -127.453556 0.0280 BFGS: 17 12:45:14 -127.454221 0.0275 BFGS: 18 12:45:14 -127.455685 0.0256 BFGS: 19 12:45:14 -127.458475 0.0203 BFGS: 20 12:45:15 -127.461144 0.0141 BFGS: 21 12:45:15 -127.463513 0.0081 BFGS: 22 12:45:15 -127.464649 0.0044 BFGS: 23 12:45:15 -127.464721 0.0040 BFGS: 24 12:45:15 -127.464742 0.0035 BFGS: 25 12:45:15 -127.464760 0.0031 BFGS: 26 12:45:15 -127.464829 0.0030 BFGS: 27 12:45:15 -127.464945 0.0029 BFGS: 28 12:45:15 -127.465117 0.0023 BFGS: 29 12:45:15 -127.465236 0.0012 BFGS: 30 12:45:15 -127.465269 0.0004 BFGS: 31 12:45:15 -127.465272 0.0001 BFGS: 32 12:45:15 -127.465272 0.0000 BFGS: 33 12:45:15 -127.465272 0.0000 BFGS: 34 12:45:15 -127.465272 0.0000 Minimization converged after 34 steps. Maximum force component: 3.30482245320225e-09 eV/Angstrom Maximum stress component: 5.244243899884548e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'] basis = [[0.375 0. 0.25 ] [0.125 0. 0.75 ] [0.625 0.5 0.25 ] [0.875 0.5 0.75 ] [0.25 0.375 0. ] [0.75 0.125 0. ] [0.25 0.625 0.5 ] [0.75 0.875 0.5 ] [0. 0.25 0.375 ] [0. 0.75 0.125 ] [0.5 0.25 0.625 ] [0.5 0.75 0.875 ] [0.65816774 0.46009239 0.6168144 ] [0.84183226 0.53990761 0.1168144 ] [0.34183226 0.96009239 0.8831856 ] [0.15816774 0.03990761 0.3831856 ] [0.6168144 0.65816774 0.46009239] [0.1168144 0.84183226 0.53990761] [0.8831856 0.34183226 0.96009239] [0.3831856 0.15816774 0.03990761] [0.46009239 0.6168144 0.65816774] [0.53990761 0.1168144 0.84183226] [0.96009239 0.8831856 0.34183226] [0.03990761 0.3831856 0.15816774] [0.71009239 0.90816774 0.8668144 ] [0.78990761 0.09183226 0.3668144 ] [0.21009239 0.59183226 0.1331856 ] [0.28990761 0.40816774 0.6331856 ] [0.90816774 0.8668144 0.71009239] [0.09183226 0.3668144 0.78990761] [0.59183226 0.1331856 0.21009239] [0.40816774 0.6331856 0.28990761] [0.8668144 0.71009239 0.90816774] [0.3668144 0.78990761 0.09183226] [0.1331856 0.21009239 0.59183226] [0.6331856 0.28990761 0.40816774] [0.15816774 0.96009239 0.1168144 ] [0.34183226 0.03990761 0.6168144 ] [0.84183226 0.46009239 0.3831856 ] [0.65816774 0.53990761 0.8831856 ] [0.1168144 0.15816774 0.96009239] [0.6168144 0.34183226 0.03990761] [0.3831856 0.84183226 0.46009239] [0.8831856 0.65816774 0.53990761] [0.96009239 0.1168144 0.15816774] [0.03990761 0.6168144 0.34183226] [0.46009239 0.3831856 0.84183226] [0.53990761 0.8831856 0.65816774] [0.21009239 0.40816774 0.3668144 ] [0.28990761 0.59183226 0.8668144 ] [0.71009239 0.09183226 0.6331856 ] [0.78990761 0.90816774 0.1331856 ] [0.40816774 0.3668144 0.21009239] [0.59183226 0.8668144 0.28990761] [0.09183226 0.6331856 0.71009239] [0.90816774 0.1331856 0.78990761] [0.3668144 0.21009239 0.40816774] [0.8668144 0.28990761 0.59183226] [0.6331856 0.71009239 0.09183226] [0.1331856 0.78990761 0.90816774] [0.20560161 0.20560161 0.20560161] [0.29439839 0.79439839 0.70560161] [0.79439839 0.70560161 0.29439839] [0.70560161 0.29439839 0.79439839] [0.45560161 0.45560161 0.45560161] [0.04439839 0.54439839 0.95560161] [0.95560161 0.04439839 0.54439839] [0.54439839 0.95560161 0.04439839] [0.70560161 0.70560161 0.70560161] [0.79439839 0.29439839 0.20560161] [0.29439839 0.20560161 0.79439839] [0.20560161 0.79439839 0.29439839] [0.95560161 0.95560161 0.95560161] [0.54439839 0.04439839 0.45560161] [0.45560161 0.54439839 0.04439839] [0.04439839 0.45560161 0.54439839]] cellpar = Cell([[13.005168799526702, -2.528644795727844e-32, 7.993750170614648e-33], [4.4902893774225236e-33, 13.005168799526702, 2.494598126069847e-19], [-6.356564724079986e-33, 2.4945981260719377e-19, 13.005168799526702]]) forces = [[ 4.00752704e-32 -1.35671488e-32 2.67168470e-32] [ 4.00752704e-32 -3.33960587e-33 -2.67168470e-32] [ 1.48997552e-66 6.67921174e-33 1.66980293e-33] [-8.01505409e-32 6.67921174e-33 5.34336939e-32] [-1.75522531e-65 -6.67921174e-32 -1.12711698e-32] [-4.00752704e-32 6.01129057e-32 -1.64893040e-32] [ 4.34148763e-32 2.67168470e-32 -1.33584235e-32] [-3.00564528e-32 2.67168470e-32 2.67168470e-32] [-1.33584235e-32 2.67168470e-32 -2.67168470e-32] [ 6.67921174e-33 -5.67732998e-32 2.67168470e-32] [ 1.37758742e-32 -6.67921174e-33 -2.67168470e-32] [ 1.66980293e-32 4.67544822e-32 -6.67921174e-33] [-1.14508572e-09 1.35168080e-09 3.30482245e-09] [ 1.14508572e-09 -1.35168080e-09 3.30482245e-09] [ 1.14508572e-09 1.35168080e-09 -3.30482245e-09] [-1.14508572e-09 -1.35168080e-09 -3.30482245e-09] [ 3.30482245e-09 -1.14508572e-09 1.35168080e-09] [ 3.30482245e-09 1.14508572e-09 -1.35168080e-09] [-3.30482245e-09 1.14508572e-09 1.35168080e-09] [-3.30482245e-09 -1.14508572e-09 -1.35168080e-09] [ 1.35168080e-09 3.30482245e-09 -1.14508572e-09] [-1.35168080e-09 3.30482245e-09 1.14508572e-09] [ 1.35168080e-09 -3.30482245e-09 1.14508572e-09] [-1.35168080e-09 -3.30482245e-09 -1.14508572e-09] [ 1.35168080e-09 -1.14508572e-09 3.30482245e-09] [-1.35168080e-09 1.14508572e-09 3.30482245e-09] [ 1.35168080e-09 1.14508572e-09 -3.30482245e-09] [-1.35168080e-09 -1.14508572e-09 -3.30482245e-09] [-1.14508572e-09 3.30482245e-09 1.35168080e-09] [ 1.14508572e-09 3.30482245e-09 -1.35168080e-09] [ 1.14508572e-09 -3.30482245e-09 1.35168080e-09] [-1.14508572e-09 -3.30482245e-09 -1.35168080e-09] [ 3.30482245e-09 1.35168080e-09 -1.14508572e-09] [ 3.30482245e-09 -1.35168080e-09 1.14508572e-09] [-3.30482245e-09 1.35168080e-09 1.14508572e-09] [-3.30482245e-09 -1.35168080e-09 -1.14508572e-09] [-1.14508572e-09 1.35168080e-09 3.30482245e-09] [ 1.14508572e-09 -1.35168080e-09 3.30482245e-09] [ 1.14508572e-09 1.35168080e-09 -3.30482245e-09] [-1.14508572e-09 -1.35168080e-09 -3.30482245e-09] [ 3.30482245e-09 -1.14508572e-09 1.35168080e-09] [ 3.30482245e-09 1.14508572e-09 -1.35168080e-09] [-3.30482245e-09 1.14508572e-09 1.35168080e-09] [-3.30482245e-09 -1.14508572e-09 -1.35168080e-09] [ 1.35168080e-09 3.30482245e-09 -1.14508572e-09] [-1.35168080e-09 3.30482245e-09 1.14508572e-09] [ 1.35168080e-09 -3.30482245e-09 1.14508572e-09] [-1.35168080e-09 -3.30482245e-09 -1.14508572e-09] [ 1.35168080e-09 -1.14508572e-09 3.30482245e-09] [-1.35168080e-09 1.14508572e-09 3.30482245e-09] [ 1.35168080e-09 1.14508572e-09 -3.30482245e-09] [-1.35168080e-09 -1.14508572e-09 -3.30482245e-09] [-1.14508572e-09 3.30482245e-09 1.35168080e-09] [ 1.14508572e-09 3.30482245e-09 -1.35168080e-09] [ 1.14508572e-09 -3.30482245e-09 1.35168080e-09] [-1.14508572e-09 -3.30482245e-09 -1.35168080e-09] [ 3.30482245e-09 1.35168080e-09 -1.14508572e-09] [ 3.30482245e-09 -1.35168080e-09 1.14508572e-09] [-3.30482245e-09 1.35168080e-09 1.14508572e-09] [-3.30482245e-09 -1.35168080e-09 -1.14508572e-09] [-2.35541241e-09 -2.35541241e-09 -2.35541241e-09] [ 2.35541241e-09 2.35541241e-09 -2.35541241e-09] [ 2.35541241e-09 -2.35541241e-09 2.35541241e-09] [-2.35541241e-09 2.35541241e-09 2.35541241e-09] [-2.35541241e-09 -2.35541241e-09 -2.35541241e-09] [ 2.35541241e-09 2.35541241e-09 -2.35541241e-09] [-2.35541241e-09 2.35541241e-09 2.35541241e-09] [ 2.35541241e-09 -2.35541241e-09 2.35541241e-09] [-2.35541241e-09 -2.35541241e-09 -2.35541241e-09] [ 2.35541241e-09 2.35541241e-09 -2.35541241e-09] [ 2.35541241e-09 -2.35541241e-09 2.35541241e-09] [-2.35541241e-09 2.35541241e-09 2.35541241e-09] [-2.35541241e-09 -2.35541241e-09 -2.35541241e-09] [ 2.35541241e-09 2.35541241e-09 -2.35541241e-09] [-2.35541241e-09 2.35541241e-09 2.35541241e-09] [ 2.35541241e-09 -2.35541241e-09 2.35541241e-09]] stress = [-5.24424390e-11 -5.24424390e-11 -5.24424390e-11 3.54557020e-28 -2.42922207e-35 8.54037153e-52] energy per atom = -1.6771746367767353 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0