Model name? Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 Stoichiometric species (literal list of strings)? ['O', 'Si'] Prototype label? A2B_cP36_195_fgj_j Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Query result (literal list of dicts)? [{'instance-id': 2, 'a.si-value': 8.962300000000001e-10, 'parameter-names.source-value': ['x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'], 'parameter-values.source-value': [0.27964982, 0.82003613, 0.74815627, 0.30282755, 0.91316228, 0.91700821, 0.34315186, 0.85516445], 'meta.uuid': 'TE_893652533827_002-and-SM_422553794879_000-1711749193-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.27964982 0. 0. ] [0.82003613 0. 0.5 ] [0.74815627 0.30282755 0.91316228] [0.91700821 0.34315186 0.85516445]] spacegroup = 195 cell = [[8.9623, 0, 0], [0, 8.9623, 0], [0, 0, 8.9623]] ========================================= E L A S T I C C O N S T A N T C A L C U L A T I O N S Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Minimization converged after 4 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 63 steps. Minimization converged after 64 steps. Minimization converged after 62 steps. Minimization converged after 66 steps. Minimization converged after 66 steps. Minimization converged after 63 steps. Minimization converged after 66 steps. Minimization converged after 64 steps. Minimization converged after 64 steps. Minimization converged after 61 steps. Minimization converged after 65 steps. Minimization converged after 62 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 66 steps. Minimization converged after 63 steps. Minimization converged after 64 steps. Minimization converged after 63 steps. Minimization converged after 62 steps. Minimization converged after 65 steps. Minimization converged after 60 steps. Minimization converged after 61 steps. Minimization converged after 60 steps. Minimization converged after 61 steps. Minimization converged after 67 steps. Minimization converged after 65 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 62 steps. Minimization converged after 63 steps. Minimization converged after 61 steps. Minimization converged after 67 steps. Minimization converged after 60 steps. Minimization converged after 63 steps. Minimization converged after 58 steps. Minimization converged after 65 steps. Minimization converged after 67 steps. Minimization converged after 59 steps. Minimization converged after 61 steps. Minimization converged after 66 steps. Minimization converged after 60 steps. Minimization converged after 60 steps. Minimization converged after 107 steps. Minimization converged after 102 steps. Minimization converged after 103 steps. Minimization converged after 103 steps. Minimization converged after 105 steps. Minimization converged after 105 steps. Minimization converged after 105 steps. Minimization converged after 106 steps. Minimization converged after 58 steps. Minimization converged after 59 steps. Minimization converged after 105 steps. Minimization converged after 103 steps. Minimization converged after 103 steps. Minimization converged after 103 steps. Minimization converged after 58 steps. Minimization converged after 63 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 57 steps. Minimization converged after 61 steps. Minimization converged after 63 steps. Minimization converged after 60 steps. Minimization converged after 64 steps. Minimization converged after 62 steps. Minimization converged after 58 steps. Minimization converged after 63 steps. Minimization converged after 58 steps. Minimization converged after 62 steps. Minimization converged after 63 steps. Minimization converged after 61 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 63 steps. Minimization converged after 63 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 58 steps. Minimization converged after 62 steps. Minimization converged after 62 steps. Minimization converged after 58 steps. Minimization converged after 60 steps. Minimization converged after 58 steps. Minimization converged after 64 steps. Minimization converged after 63 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 60 steps. Minimization converged after 63 steps. Minimization converged after 59 steps. Minimization converged after 60 steps. Minimization converged after 66 steps. Minimization converged after 60 steps. Minimization converged after 59 steps. Minimization converged after 66 steps. Minimization converged after 59 steps. Minimization converged after 58 steps. Minimization converged after 62 steps. Minimization converged after 62 steps. Minimization converged after 61 steps. Minimization converged after 59 steps. Minimization converged after 103 steps. Minimization converged after 101 steps. Minimization converged after 103 steps. Minimization converged after 100 steps. Minimization converged after 103 steps. Minimization converged after 102 steps. Minimization converged after 102 steps. Minimization converged after 100 steps. Minimization converged after 59 steps. Minimization converged after 61 steps. Minimization converged after 101 steps. Minimization converged after 100 steps. Minimization converged after 98 steps. Minimization converged after 100 steps. Minimization converged after 61 steps. Minimization converged after 56 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 56 steps. Minimization converged after 56 steps. Minimization converged after 58 steps. Minimization converged after 56 steps. Minimization converged after 55 steps. Minimization converged after 54 steps. Minimization converged after 60 steps. Minimization converged after 59 steps. Minimization converged after 55 steps. Minimization converged after 54 steps. Minimization converged after 57 steps. Minimization converged after 58 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 59 steps. Minimization converged after 57 steps. Minimization converged after 56 steps. Minimization converged after 55 steps. Minimization converged after 57 steps. Minimization converged after 57 steps. Minimization converged after 56 steps. Minimization converged after 55 steps. Minimization converged after 56 steps. Minimization converged after 56 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 59 steps. Minimization converged after 59 steps. Minimization converged after 55 steps. Minimization converged after 55 steps. Minimization converged after 58 steps. Minimization converged after 58 steps. Minimization converged after 56 steps. Minimization converged after 55 steps. Minimization converged after 56 steps. Minimization converged after 57 steps. Minimization converged after 61 steps. Minimization converged after 55 steps. Minimization converged after 96 steps. Minimization converged after 93 steps. Minimization converged after 60 steps. Minimization converged after 96 steps. Minimization converged after 97 steps. Minimization converged after 102 steps. Minimization converged after 60 steps. Minimization converged after 58 steps. Minimization converged after 59 steps. Minimization converged after 57 steps. Minimization converged after 99 steps. Minimization converged after 96 steps. Minimization converged after 96 steps. Minimization converged after 57 steps. Minimization converged after 58 steps. Minimization converged after 55 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 53 steps. Minimization converged after 53 steps. Minimization converged after 54 steps. Minimization converged after 53 steps. Minimization converged after 54 steps. Minimization converged after 56 steps. Minimization converged after 55 steps. Minimization converged after 56 steps. Minimization converged after 54 steps. Minimization converged after 56 steps. Minimization converged after 55 steps. Minimization converged after 54 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 57 steps. Minimization converged after 55 steps. Minimization converged after 57 steps. Minimization converged after 55 steps. Minimization converged after 51 steps. Minimization converged after 56 steps. Minimization converged after 55 steps. Minimization converged after 54 steps. Minimization converged after 53 steps. Minimization converged after 55 steps. Minimization converged after 54 steps. Minimization converged after 57 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 56 steps. Minimization converged after 54 steps. Minimization converged after 56 steps. Minimization converged after 54 steps. Minimization converged after 56 steps. Minimization converged after 58 steps. Minimization converged after 55 steps. Minimization converged after 55 steps. Minimization converged after 57 steps. Minimization converged after 54 steps. Minimization converged after 53 steps. Minimization converged after 56 steps. Minimization converged after 59 steps. Minimization converged after 58 steps. Minimization converged after 57 steps. Minimization converged after 60 steps. Minimization converged after 55 steps. Minimization converged after 55 steps. Minimization converged after 57 steps. Minimization converged after 58 steps. Minimization converged after 60 steps. Minimization converged after 58 steps. Minimization converged after 54 steps. Minimization converged after 53 steps. Minimization converged after 57 steps. Minimization converged after 59 steps. Minimization converged after 56 steps. Minimization converged after 58 steps. Minimization converged after 56 steps. Minimization converged after 58 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 54 steps. Minimization converged after 50 steps. Minimization converged after 49 steps. Minimization converged after 51 steps. Minimization converged after 50 steps. Minimization converged after 49 steps. Minimization converged after 53 steps. Minimization converged after 49 steps. Minimization converged after 54 steps. Minimization converged after 49 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 49 steps. Minimization converged after 51 steps. Minimization converged after 52 steps. Minimization converged after 54 steps. Minimization converged after 52 steps. Minimization converged after 49 steps. Minimization converged after 53 steps. Minimization converged after 52 steps. Minimization converged after 54 steps. Minimization converged after 49 steps. Minimization converged after 50 steps. Minimization converged after 54 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 51 steps. Minimization converged after 48 steps. Minimization converged after 53 steps. Minimization converged after 50 steps. Minimization converged after 48 steps. Minimization converged after 51 steps. Minimization converged after 53 steps. Minimization converged after 52 steps. Minimization converged after 49 steps. Minimization converged after 50 steps. Minimization converged after 48 steps. Minimization converged after 50 steps. Minimization converged after 58 steps. Minimization converged after 63 steps. Minimization converged after 54 steps. Minimization converged after 53 steps. Minimization converged after 51 steps. Minimization converged after 49 steps. Minimization converged after 52 steps. Minimization converged after 51 steps. Minimization converged after 52 steps. Minimization converged after 51 steps. Minimization converged after 58 steps. Minimization converged after 56 steps. Minimization converged after 51 steps. Minimization converged after 50 steps. Minimization converged after 52 steps. Minimization converged after 51 steps. Minimization converged after 58 steps. Minimization converged after 59 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 51 steps. Minimization converged after 50 steps. Minimization converged after 49 steps. Minimization converged after 50 steps. Minimization converged after 49 steps. Minimization converged after 52 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 52 steps. Minimization converged after 52 steps. Minimization converged after 48 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 46 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 48 steps. Minimization converged after 47 steps. Minimization converged after 45 steps. Minimization converged after 49 steps. Minimization converged after 51 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 48 steps. Minimization converged after 53 steps. Minimization converged after 50 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 50 steps. Minimization converged after 52 steps. Minimization converged after 50 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 50 steps. Minimization converged after 49 steps. Minimization converged after 46 steps. Minimization converged after 49 steps. Minimization converged after 47 steps. Minimization converged after 51 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 55 steps. Minimization converged after 47 steps. Minimization converged after 45 steps. Minimization converged after 52 steps. Minimization converged after 49 steps. Minimization converged after 47 steps. Minimization converged after 50 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 45 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 2 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 2 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 2 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 48 steps. Minimization converged after 46 steps. Minimization converged after 51 steps. Minimization converged after 47 steps. Minimization converged after 53 steps. Minimization converged after 51 steps. Minimization converged after 50 steps. Minimization converged after 49 steps. Minimization converged after 44 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 48 steps. Minimization converged after 50 steps. Minimization converged after 48 steps. Minimization converged after 53 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 45 steps. Minimization converged after 47 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 48 steps. Minimization converged after 44 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 46 steps. Minimization converged after 49 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Raw elastic constants [ASE units]: [[ 0.19012 0.05439 0.05444 0. -0.00001 -0.00002] [ 0.05439 0.19012 0.0544 0.00006 0.00007 0.00003] [ 0.05444 0.0544 0.19012 0.00005 0.00006 0.00001] [ 0. 0.00006 0.00005 -0.42409 -0.00009 0.00013] [-0.00001 0.00007 0.00006 -0.00009 -0.42407 0.00005] [-0.00002 0.00003 0.00001 0.00013 0.00005 -0.42499]] 95%% Error estimate [ASE units]: [[0.00093 0.00033 0.00021 0.00037 0.00009 0.00014] [0.00033 0.00093 0.00022 0.00004 0.00076 0.00015] [0.00021 0.00022 0.00093 0.00031 0.00027 0.00016] [0.00037 0.00004 0.00031 0.00094 0.00216 0.00034] [0.00009 0.00076 0.00027 0.00216 0.00095 0.00139] [0.00014 0.00015 0.00016 0.00034 0.00139 0.00073]] Maximum deviation from material symmetry [ASE units]: 0.000903 R E S U L T S Elastic constants [GPa]: [[ 30.46017 8.71487 8.72197 0.00041 -0.00151 -0.00302] [ 8.71487 30.46017 8.71527 0.01041 0.01153 0.00447] [ 8.72197 8.71527 30.46017 0.00798 0.00929 0.0014 ] [ 0.00041 0.01041 0.00798 -67.94703 -0.01495 0.02133] [ -0.00151 0.01153 0.00929 -0.01495 -67.94398 0.00797] [ -0.00302 0.00447 0.0014 0.02133 0.00797 -68.09166]] 95 %% Error estimate [GPa]: [[0.14872 0.05325 0.03286 0.05893 0.01388 0.02197] [0.05325 0.14886 0.03521 0.00563 0.12187 0.02407] [0.03286 0.03521 0.14862 0.05008 0.04272 0.02547] [0.05893 0.00563 0.05008 0.15037 0.34656 0.05511] [0.01388 0.12187 0.04272 0.34656 0.15193 0.22209] [0.02197 0.02407 0.02547 0.05511 0.22209 0.1175 ]] Maximum deviation from material symmetry [GPa] = 0.14462 Bulk modulus [GPa] = 15.96497 Unique elastic constants for space group 195 [GPa] ['c11', 'c12', 'c44'] [30.4601701889431, 8.714866008171619, -67.94703370171796] WARNING: Nearest isotropic state not computed.