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 21:16:02 -127.090213 0.136424 BFGS: 1 21:16:03 -127.105056 0.132654 BFGS: 2 21:16:03 -127.351381 0.058601 BFGS: 3 21:16:03 -127.381627 0.062826 BFGS: 4 21:16:04 -127.384783 0.062843 BFGS: 5 21:16:04 -127.418301 0.053219 BFGS: 6 21:16:04 -127.437942 0.037559 BFGS: 7 21:16:05 -127.447664 0.037637 BFGS: 8 21:16:05 -127.448556 0.037004 BFGS: 9 21:16:05 -127.448693 0.036708 BFGS: 10 21:16:05 -127.448904 0.036264 BFGS: 11 21:16:06 -127.449433 0.035199 BFGS: 12 21:16:06 -127.450407 0.033251 BFGS: 13 21:16:06 -127.451732 0.030549 BFGS: 14 21:16:07 -127.452745 0.028584 BFGS: 15 21:16:07 -127.453223 0.028074 BFGS: 16 21:16:07 -127.453556 0.027990 BFGS: 17 21:16:07 -127.454221 0.027529 BFGS: 18 21:16:08 -127.455685 0.025596 BFGS: 19 21:16:08 -127.458475 0.020252 BFGS: 20 21:16:08 -127.461144 0.014136 BFGS: 21 21:16:08 -127.463513 0.008091 BFGS: 22 21:16:09 -127.464649 0.004403 BFGS: 23 21:16:09 -127.464721 0.004008 BFGS: 24 21:16:09 -127.464742 0.003484 BFGS: 25 21:16:10 -127.464760 0.003141 BFGS: 26 21:16:10 -127.464829 0.003035 BFGS: 27 21:16:10 -127.464945 0.002914 BFGS: 28 21:16:10 -127.465117 0.002331 BFGS: 29 21:16:11 -127.465236 0.001211 BFGS: 30 21:16:11 -127.465269 0.000376 BFGS: 31 21:16:11 -127.465272 0.000053 BFGS: 32 21:16:12 -127.465272 0.000003 BFGS: 33 21:16:12 -127.465272 0.000000 BFGS: 34 21:16:12 -127.465272 0.000000 Minimization converged after 34 steps. Maximum force component: 3.3048219852148525e-09 eV/Angstrom Maximum stress component: 5.2442475474263134e-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 = [[3.75000000e-01 4.36123804e-33 2.50000000e-01] [1.25000000e-01 0.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 9.47773292e-33] [7.50000000e-01 1.25000000e-01 6.93799668e-33] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [8.08114750e-33 2.50000000e-01 3.75000000e-01] [6.99236545e-33 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [6.58167736e-01 4.60092386e-01 6.16814404e-01] [8.41832264e-01 5.39907614e-01 1.16814404e-01] [3.41832264e-01 9.60092386e-01 8.83185596e-01] [1.58167736e-01 3.99076139e-02 3.83185596e-01] [6.16814404e-01 6.58167736e-01 4.60092386e-01] [1.16814404e-01 8.41832264e-01 5.39907614e-01] [8.83185596e-01 3.41832264e-01 9.60092386e-01] [3.83185596e-01 1.58167736e-01 3.99076139e-02] [4.60092386e-01 6.16814404e-01 6.58167736e-01] [5.39907614e-01 1.16814404e-01 8.41832264e-01] [9.60092386e-01 8.83185596e-01 3.41832264e-01] [3.99076139e-02 3.83185596e-01 1.58167736e-01] [7.10092386e-01 9.08167736e-01 8.66814404e-01] [7.89907614e-01 9.18322641e-02 3.66814404e-01] [2.10092386e-01 5.91832264e-01 1.33185596e-01] [2.89907614e-01 4.08167736e-01 6.33185596e-01] [9.08167736e-01 8.66814404e-01 7.10092386e-01] [9.18322641e-02 3.66814404e-01 7.89907614e-01] [5.91832264e-01 1.33185596e-01 2.10092386e-01] [4.08167736e-01 6.33185596e-01 2.89907614e-01] [8.66814404e-01 7.10092386e-01 9.08167736e-01] [3.66814404e-01 7.89907614e-01 9.18322641e-02] [1.33185596e-01 2.10092386e-01 5.91832264e-01] [6.33185596e-01 2.89907614e-01 4.08167736e-01] [1.58167736e-01 9.60092386e-01 1.16814404e-01] [3.41832264e-01 3.99076139e-02 6.16814404e-01] [8.41832264e-01 4.60092386e-01 3.83185596e-01] [6.58167736e-01 5.39907614e-01 8.83185596e-01] [1.16814404e-01 1.58167736e-01 9.60092386e-01] [6.16814404e-01 3.41832264e-01 3.99076139e-02] [3.83185596e-01 8.41832264e-01 4.60092386e-01] [8.83185596e-01 6.58167736e-01 5.39907614e-01] [9.60092386e-01 1.16814404e-01 1.58167736e-01] [3.99076139e-02 6.16814404e-01 3.41832264e-01] [4.60092386e-01 3.83185596e-01 8.41832264e-01] [5.39907614e-01 8.83185596e-01 6.58167736e-01] [2.10092386e-01 4.08167736e-01 3.66814404e-01] [2.89907614e-01 5.91832264e-01 8.66814404e-01] [7.10092386e-01 9.18322641e-02 6.33185596e-01] [7.89907614e-01 9.08167736e-01 1.33185596e-01] [4.08167736e-01 3.66814404e-01 2.10092386e-01] [5.91832264e-01 8.66814404e-01 2.89907614e-01] [9.18322641e-02 6.33185596e-01 7.10092386e-01] [9.08167736e-01 1.33185596e-01 7.89907614e-01] [3.66814404e-01 2.10092386e-01 4.08167736e-01] [8.66814404e-01 2.89907614e-01 5.91832264e-01] [6.33185596e-01 7.10092386e-01 9.18322641e-02] [1.33185596e-01 7.89907614e-01 9.08167736e-01] [2.05601613e-01 2.05601613e-01 2.05601613e-01] [2.94398387e-01 7.94398387e-01 7.05601613e-01] [7.94398387e-01 7.05601613e-01 2.94398387e-01] [7.05601613e-01 2.94398387e-01 7.94398387e-01] [4.55601613e-01 4.55601613e-01 4.55601613e-01] [4.43983869e-02 5.44398387e-01 9.55601613e-01] [9.55601613e-01 4.43983869e-02 5.44398387e-01] [5.44398387e-01 9.55601613e-01 4.43983869e-02] [7.05601613e-01 7.05601613e-01 7.05601613e-01] [7.94398387e-01 2.94398387e-01 2.05601613e-01] [2.94398387e-01 2.05601613e-01 7.94398387e-01] [2.05601613e-01 7.94398387e-01 2.94398387e-01] [9.55601613e-01 9.55601613e-01 9.55601613e-01] [5.44398387e-01 4.43983869e-02 4.55601613e-01] [4.55601613e-01 5.44398387e-01 4.43983869e-02] [4.43983869e-02 4.55601613e-01 5.44398387e-01]] cellpar = Cell([[13.0051687995267, -7.125489427433058e-32, 2.9449648514733867e-33], [1.1231855002518984e-31, 13.0051687995267, -3.000495005378788e-18], [-1.305955865336289e-32, -3.0004950053785697e-18, 13.0051687995267]]) forces = [[-1.23565417e-31 9.18391614e-33 -2.67168470e-32] [-2.67168470e-32 -2.92215514e-32 -5.34336939e-32] [ 2.13734776e-31 -1.00188176e-32 6.67921174e-33] [-1.06867388e-31 -3.79880168e-32 -5.51034969e-32] [ 2.00376352e-32 8.01505409e-32 -2.33772411e-32] [-1.93681043e-64 -2.50470440e-32 -2.25423396e-32] [ 1.33584235e-32 4.00752704e-32 2.25423396e-32] [ 4.53093740e-64 5.34336939e-32 8.34901467e-33] [-2.25423396e-32 1.83678323e-32 2.67168470e-32] [ 1.00188176e-32 6.67921174e-33 -1.06867388e-31] [ 2.33772411e-32 1.33584235e-32 1.33584235e-32] [ 1.00188176e-32 -2.54987043e-50 1.10520082e-31] [-1.14508596e-09 1.35168134e-09 3.30482199e-09] [ 1.14508596e-09 -1.35168134e-09 3.30482199e-09] [ 1.14508596e-09 1.35168134e-09 -3.30482199e-09] [-1.14508596e-09 -1.35168134e-09 -3.30482199e-09] [ 3.30482199e-09 -1.14508596e-09 1.35168134e-09] [ 3.30482199e-09 1.14508596e-09 -1.35168134e-09] [-3.30482199e-09 1.14508596e-09 1.35168134e-09] [-3.30482199e-09 -1.14508596e-09 -1.35168134e-09] [ 1.35168134e-09 3.30482199e-09 -1.14508596e-09] [-1.35168134e-09 3.30482199e-09 1.14508596e-09] [ 1.35168134e-09 -3.30482199e-09 1.14508596e-09] [-1.35168134e-09 -3.30482199e-09 -1.14508596e-09] [ 1.35168134e-09 -1.14508596e-09 3.30482199e-09] [-1.35168134e-09 1.14508596e-09 3.30482199e-09] [ 1.35168134e-09 1.14508596e-09 -3.30482199e-09] [-1.35168134e-09 -1.14508596e-09 -3.30482199e-09] [-1.14508596e-09 3.30482199e-09 1.35168134e-09] [ 1.14508596e-09 3.30482199e-09 -1.35168134e-09] [ 1.14508596e-09 -3.30482199e-09 1.35168134e-09] [-1.14508596e-09 -3.30482199e-09 -1.35168134e-09] [ 3.30482199e-09 1.35168134e-09 -1.14508596e-09] [ 3.30482199e-09 -1.35168134e-09 1.14508596e-09] [-3.30482199e-09 1.35168134e-09 1.14508596e-09] [-3.30482199e-09 -1.35168134e-09 -1.14508596e-09] [-1.14508596e-09 1.35168134e-09 3.30482199e-09] [ 1.14508596e-09 -1.35168134e-09 3.30482199e-09] [ 1.14508596e-09 1.35168134e-09 -3.30482199e-09] [-1.14508596e-09 -1.35168134e-09 -3.30482199e-09] [ 3.30482199e-09 -1.14508596e-09 1.35168134e-09] [ 3.30482199e-09 1.14508596e-09 -1.35168134e-09] [-3.30482199e-09 1.14508596e-09 1.35168134e-09] [-3.30482199e-09 -1.14508596e-09 -1.35168134e-09] [ 1.35168134e-09 3.30482199e-09 -1.14508596e-09] [-1.35168134e-09 3.30482199e-09 1.14508596e-09] [ 1.35168134e-09 -3.30482199e-09 1.14508596e-09] [-1.35168134e-09 -3.30482199e-09 -1.14508596e-09] [ 1.35168134e-09 -1.14508596e-09 3.30482199e-09] [-1.35168134e-09 1.14508596e-09 3.30482199e-09] [ 1.35168134e-09 1.14508596e-09 -3.30482199e-09] [-1.35168134e-09 -1.14508596e-09 -3.30482199e-09] [-1.14508596e-09 3.30482199e-09 1.35168134e-09] [ 1.14508596e-09 3.30482199e-09 -1.35168134e-09] [ 1.14508596e-09 -3.30482199e-09 1.35168134e-09] [-1.14508596e-09 -3.30482199e-09 -1.35168134e-09] [ 3.30482199e-09 1.35168134e-09 -1.14508596e-09] [ 3.30482199e-09 -1.35168134e-09 1.14508596e-09] [-3.30482199e-09 1.35168134e-09 1.14508596e-09] [-3.30482199e-09 -1.35168134e-09 -1.14508596e-09] [-2.35541164e-09 -2.35541164e-09 -2.35541164e-09] [ 2.35541164e-09 2.35541164e-09 -2.35541164e-09] [ 2.35541164e-09 -2.35541164e-09 2.35541164e-09] [-2.35541164e-09 2.35541164e-09 2.35541164e-09] [-2.35541164e-09 -2.35541164e-09 -2.35541164e-09] [ 2.35541164e-09 2.35541164e-09 -2.35541164e-09] [-2.35541164e-09 2.35541164e-09 2.35541164e-09] [ 2.35541164e-09 -2.35541164e-09 2.35541164e-09] [-2.35541164e-09 -2.35541164e-09 -2.35541164e-09] [ 2.35541164e-09 2.35541164e-09 -2.35541164e-09] [ 2.35541164e-09 -2.35541164e-09 2.35541164e-09] [-2.35541164e-09 2.35541164e-09 2.35541164e-09] [-2.35541164e-09 -2.35541164e-09 -2.35541164e-09] [ 2.35541164e-09 2.35541164e-09 -2.35541164e-09] [-2.35541164e-09 2.35541164e-09 2.35541164e-09] [ 2.35541164e-09 -2.35541164e-09 2.35541164e-09]] stress = [-5.24424755e-11 -5.24424755e-11 -5.24424755e-11 1.51506921e-27 -3.24944651e-59 1.62071076e-58] energy per atom = -1.677174636776738 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0