element(s): ['Ca', 'Zn'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2776', '2.6513699', '1.0319104', '0.14580453', '0.43576152'] model name: MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Zn'] representative atom coordinates = [[0. 0.14580453 0.25 ] [0. 0.43576152 0.25 ]] spacegroup = 63 cell = [[4.2776, 0, 0], [0, 11.3415, 0], [0, 0, 4.4141]] ========================================= Step Time Energy fmax BFGS: 0 12:01:58 -13.417729 0.335263 BFGS: 1 12:01:58 -13.430383 0.314235 BFGS: 2 12:01:58 -13.513525 0.278394 BFGS: 3 12:01:58 -13.522817 0.286589 BFGS: 4 12:01:58 -13.526114 0.281877 BFGS: 5 12:01:58 -13.545682 0.239058 BFGS: 6 12:01:58 -13.558982 0.185255 BFGS: 7 12:01:58 -13.564072 0.132526 BFGS: 8 12:01:58 -13.565064 0.128200 BFGS: 9 12:01:58 -13.567819 0.118568 BFGS: 10 12:01:58 -13.570366 0.108358 BFGS: 11 12:01:58 -13.575108 0.170331 BFGS: 12 12:01:58 -13.578675 0.221063 BFGS: 13 12:01:58 -13.582220 0.259291 BFGS: 14 12:01:58 -13.587274 0.294059 BFGS: 15 12:01:58 -13.594111 0.324885 BFGS: 16 12:01:58 -13.602183 0.348267 BFGS: 17 12:01:58 -13.611657 0.362487 BFGS: 18 12:01:58 -13.622771 0.364800 BFGS: 19 12:01:58 -13.635913 0.351110 BFGS: 20 12:01:58 -13.650164 0.318852 BFGS: 21 12:01:58 -13.663815 0.274149 BFGS: 22 12:01:58 -13.676799 0.237614 BFGS: 23 12:01:58 -13.688774 0.180842 BFGS: 24 12:01:58 -13.698915 0.114130 BFGS: 25 12:01:58 -13.703657 0.150429 BFGS: 26 12:01:58 -13.705408 0.150524 BFGS: 27 12:01:58 -13.706309 0.138441 BFGS: 28 12:01:59 -13.707083 0.123901 BFGS: 29 12:01:59 -13.708914 0.094440 BFGS: 30 12:01:59 -13.712283 0.095197 BFGS: 31 12:01:59 -13.716525 0.083860 BFGS: 32 12:01:59 -13.720256 0.049367 BFGS: 33 12:01:59 -13.721819 0.017118 BFGS: 34 12:01:59 -13.721978 0.003863 BFGS: 35 12:01:59 -13.721985 0.001006 BFGS: 36 12:01:59 -13.721985 0.000382 BFGS: 37 12:01:59 -13.721985 0.000012 BFGS: 38 12:01:59 -13.721985 0.000003 BFGS: 39 12:01:59 -13.721985 0.000000 BFGS: 40 12:01:59 -13.721985 0.000000 Minimization converged after 40 steps. Maximum force component: 1.4760367129940113e-09 eV/Angstrom Maximum stress component: 1.9037986782844935e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[4.40105085e-35 1.41744204e-01 2.50000000e-01] [9.80385893e-36 8.58255796e-01 7.50000000e-01] [5.00000000e-01 6.41744204e-01 2.50000000e-01] [5.00000000e-01 3.58255796e-01 7.50000000e-01] [0.00000000e+00 4.25783407e-01 2.50000000e-01] [9.40395481e-38 5.74216593e-01 7.50000000e-01] [5.00000000e-01 9.25783407e-01 2.50000000e-01] [5.00000000e-01 7.42165930e-02 7.50000000e-01]] cellpar = Cell([[3.8720985481029215, -2.222209347049723e-36, 0.0], [3.661491767557718e-36, 11.077234316098863, 0.0], [0.0, 0.0, 4.666311009526052]]) forces = [[-4.87892205e-46 -1.47603671e-09 0.00000000e+00] [ 4.87892205e-46 1.47603671e-09 0.00000000e+00] [-4.87892205e-46 -1.47603671e-09 0.00000000e+00] [ 4.87892205e-46 1.47603671e-09 0.00000000e+00] [-4.23288086e-47 -1.28058770e-10 -2.30066895e-31] [ 4.23288086e-47 1.28058770e-10 2.30066895e-31] [-4.23288086e-47 -1.28058770e-10 -1.15033448e-31] [ 4.23288086e-47 1.28058770e-10 1.15033448e-31]] stress = [ 4.76295336e-11 4.66408754e-11 -1.90379868e-10 0.00000000e+00 0.00000000e+00 -7.18427129e-35] energy per atom = -1.715248157866931 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0