Model name? Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 Stoichiometric species (literal list of strings)? ['B', 'N'] Prototype label? A13B2_hR15_166_a2h_c 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': 4.7438243e-10, 'parameter-names.source-value': ['c/a', 'x2', 'x3', 'z3', 'x4', 'z4'], 'parameter-values.source-value': [2.6025374, 0.88220222, 0.67540394, 0.19871755, 0.49513569, 0.27352424], 'meta.uuid': 'TE_015904843039_002-and-MO_105008013807_000-1710527906-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.15889546 0.84110454 0.51650848] [0.07387048 0.92612952 0.42126521] [0. 0. 0.88220222]] spacegroup = 166 cell = [[4.7438, 0, 0], [-2.3719, 4.1082513104726, 0], [0, 0, 12.346]] ========================================= 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 34 steps. Minimization converged after 70 steps. Minimization converged after 74 steps. Minimization converged after 29 steps. Minimization converged after 60 steps. Minimization converged after 69 steps. Minimization converged after 51 steps. Minimization converged after 62 steps. Minimization converged after 69 steps. Minimization converged after 51 steps. Minimization converged after 55 steps. Minimization converged after 56 steps. Minimization converged after 62 steps. Minimization converged after 61 steps. Minimization converged after 69 steps. Minimization converged after 68 steps. Minimization converged after 96 steps. Minimization converged after 69 steps. Minimization converged after 81 steps. Minimization converged after 63 steps. Minimization converged after 63 steps. Minimization converged after 79 steps. Minimization converged after 67 steps. Minimization converged after 60 steps. Minimization converged after 90 steps. Minimization converged after 75 steps. Minimization converged after 59 steps. Minimization converged after 59 steps. Minimization converged after 55 steps. Minimization converged after 64 steps. Minimization converged after 50 steps. Minimization converged after 60 steps. Minimization converged after 62 steps. Minimization converged after 76 steps. Minimization converged after 71 steps. Minimization converged after 77 steps. Minimization converged after 69 steps. Minimization converged after 63 steps. Minimization converged after 83 steps. Minimization converged after 67 steps. Minimization converged after 94 steps. Minimization converged after 34 steps. Minimization converged after 51 steps. Minimization converged after 75 steps. Minimization converged after 60 steps. Minimization converged after 60 steps. Minimization converged after 60 steps. Minimization converged after 70 steps. Minimization converged after 71 steps. Minimization converged after 73 steps. Minimization converged after 87 steps. Minimization converged after 64 steps. Minimization converged after 64 steps. Minimization converged after 71 steps. Minimization converged after 76 steps. Minimization converged after 73 steps. Minimization converged after 87 steps. Minimization converged after 68 steps. Minimization converged after 78 steps. Minimization converged after 66 steps. Minimization converged after 72 steps. Minimization converged after 94 steps. Minimization converged after 82 steps. Minimization converged after 78 steps. Minimization converged after 80 steps. Minimization converged after 80 steps. Minimization converged after 77 steps. Minimization converged after 70 steps. Minimization converged after 78 steps. Minimization converged after 81 steps. Minimization converged after 65 steps. Minimization converged after 76 steps. Minimization converged after 77 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 50 steps. Minimization converged after 60 steps. Minimization converged after 86 steps. Minimization converged after 41 steps. Minimization converged after 84 steps. Minimization converged after 67 steps. Minimization converged after 55 steps. Minimization converged after 55 steps. Minimization converged after 60 steps. Minimization converged after 62 steps. Minimization converged after 76 steps. Minimization converged after 63 steps. Minimization converged after 70 steps. Minimization converged after 72 steps. Minimization converged after 82 steps. Minimization converged after 63 steps. Minimization converged after 66 steps. Minimization converged after 66 steps. Minimization converged after 61 steps. Minimization converged after 61 steps. Minimization converged after 60 steps. Minimization converged after 60 steps. Minimization converged after 53 steps. Minimization converged after 76 steps. Minimization converged after 55 steps. Minimization converged after 55 steps. Minimization converged after 63 steps. Minimization converged after 64 steps. Minimization converged after 75 steps. Minimization converged after 60 steps. Minimization converged after 62 steps. Minimization converged after 77 steps. Minimization converged after 84 steps. Minimization converged after 72 steps. Minimization converged after 62 steps. Minimization converged after 62 steps. Minimization converged after 62 steps. Minimization converged after 82 steps. Minimization converged after 32 steps. Minimization converged after 54 steps. Minimization converged after 65 steps. Minimization converged after 67 steps. Minimization converged after 62 steps. Minimization converged after 73 steps. Minimization converged after 75 steps. Minimization converged after 83 steps. Minimization converged after 71 steps. Minimization converged after 83 steps. Minimization converged after 63 steps. Minimization converged after 63 steps. Minimization converged after 63 steps. Minimization converged after 68 steps. Minimization converged after 81 steps. Minimization converged after 76 steps. Minimization converged after 64 steps. Minimization converged after 70 steps. Minimization converged after 64 steps. Minimization converged after 64 steps. Minimization converged after 83 steps. Minimization converged after 79 steps. Minimization converged after 70 steps. Minimization converged after 76 steps. Minimization converged after 70 steps. Minimization converged after 84 steps. Minimization converged after 72 steps. Minimization converged after 68 steps. Minimization converged after 64 steps. Minimization converged after 70 steps. Minimization converged after 78 steps. Minimization converged after 66 steps. Minimization converged after 61 steps. Minimization converged after 73 steps. Minimization converged after 36 steps. Minimization converged after 65 steps. Minimization converged after 59 steps. Minimization converged after 50 steps. Minimization converged after 53 steps. Minimization converged after 73 steps. Minimization converged after 71 steps. Minimization converged after 60 steps. Minimization converged after 53 steps. Minimization converged after 50 steps. Minimization converged after 66 steps. Minimization converged after 59 steps. Minimization converged after 76 steps. Minimization converged after 63 steps. Minimization converged after 62 steps. Minimization converged after 69 steps. Minimization converged after 62 steps. Minimization converged after 52 steps. Minimization converged after 72 steps. Minimization converged after 56 steps. Minimization converged after 72 steps. Minimization converged after 62 steps. Minimization converged after 59 steps. Minimization converged after 60 steps. Minimization converged after 67 steps. Minimization converged after 55 steps. Minimization converged after 50 steps. Minimization converged after 52 steps. Minimization converged after 69 steps. Minimization converged after 84 steps. Minimization converged after 52 steps. Minimization converged after 59 steps. Minimization converged after 58 steps. Minimization converged after 76 steps. Minimization converged after 52 steps. Minimization converged after 73 steps. Minimization converged after 78 steps. Minimization converged after 55 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 59 steps. Minimization converged after 66 steps. Minimization converged after 62 steps. Minimization converged after 68 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 62 steps. Minimization converged after 63 steps. Minimization converged after 66 steps. Minimization converged after 62 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 59 steps. Minimization converged after 72 steps. Minimization converged after 63 steps. Minimization converged after 64 steps. Minimization converged after 63 steps. Minimization converged after 63 steps. Minimization converged after 63 steps. Minimization converged after 72 steps. Minimization converged after 72 steps. Minimization converged after 77 steps. Minimization converged after 77 steps. Minimization converged after 75 steps. Minimization converged after 62 steps. Minimization converged after 65 steps. Minimization converged after 66 steps. Minimization converged after 63 steps. Minimization converged after 57 steps. Minimization converged after 63 steps. Minimization converged after 53 steps. Minimization converged after 59 steps. Minimization converged after 34 steps. Minimization converged after 62 steps. Minimization converged after 59 steps. Minimization converged after 29 steps. Minimization converged after 53 steps. Minimization converged after 74 steps. Minimization converged after 72 steps. Minimization converged after 58 steps. Minimization converged after 62 steps. Minimization converged after 41 steps. Minimization converged after 86 steps. Minimization converged after 55 steps. Minimization converged after 66 steps. Minimization converged after 80 steps. Minimization converged after 70 steps. Minimization converged after 63 steps. Minimization converged after 70 steps. Minimization converged after 78 steps. Minimization converged after 52 steps. Minimization converged after 71 steps. Minimization converged after 75 steps. Minimization converged after 79 steps. Minimization converged after 53 steps. Minimization converged after 59 steps. Minimization converged after 60 steps. Minimization converged after 59 steps. Minimization converged after 59 steps. Minimization converged after 54 steps. Minimization converged after 55 steps. Minimization converged after 53 steps. Minimization converged after 65 steps. Minimization converged after 85 steps. Minimization converged after 70 steps. Minimization converged after 62 steps. Minimization converged after 73 steps. Minimization converged after 64 steps. Minimization converged after 52 steps. Minimization converged after 75 steps. Minimization converged after 34 steps. Minimization converged after 80 steps. Minimization converged after 63 steps. Minimization converged after 63 steps. Minimization converged after 59 steps. Minimization converged after 67 steps. Minimization converged after 61 steps. Minimization converged after 63 steps. Minimization converged after 72 steps. Minimization converged after 62 steps. Minimization converged after 68 steps. Minimization converged after 61 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 82 steps. Minimization converged after 62 steps. Minimization converged after 70 steps. Minimization converged after 62 steps. Minimization converged after 62 steps. Minimization converged after 62 steps. Minimization converged after 70 steps. Minimization converged after 63 steps. Minimization converged after 68 steps. Minimization converged after 62 steps. Minimization converged after 59 steps. Minimization converged after 63 steps. Minimization converged after 70 steps. Minimization converged after 63 steps. Minimization converged after 66 steps. Minimization converged after 67 steps. Minimization converged after 75 steps. Minimization converged after 63 steps. Minimization converged after 42 steps. Minimization converged after 64 steps. Minimization converged after 23 steps. Minimization converged after 68 steps. Minimization converged after 71 steps. Minimization converged after 29 steps. Minimization converged after 51 steps. Minimization converged after 69 steps. Minimization converged after 65 steps. Minimization converged after 74 steps. Minimization converged after 40 steps. Minimization converged after 80 steps. Minimization converged after 59 steps. Minimization converged after 40 steps. Minimization converged after 50 steps. Minimization converged after 45 steps. Minimization converged after 77 steps. Minimization converged after 83 steps. Minimization converged after 76 steps. Minimization converged after 70 steps. Minimization converged after 71 steps. Minimization converged after 63 steps. Minimization converged after 53 steps. Minimization converged after 71 steps. Minimization converged after 66 steps. Minimization converged after 68 steps. Minimization converged after 78 steps. Minimization converged after 69 steps. Minimization converged after 59 steps. Minimization converged after 40 steps. Minimization converged after 90 steps. Minimization converged after 80 steps. Minimization converged after 73 steps. Minimization converged after 64 steps. Minimization converged after 72 steps. Minimization converged after 57 steps. Minimization converged after 62 steps. Minimization converged after 66 steps. Minimization converged after 51 steps. Minimization converged after 69 steps. Minimization converged after 48 steps. Minimization converged after 36 steps. Minimization converged after 69 steps. Minimization converged after 68 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 69 steps. Minimization converged after 51 steps. Minimization converged after 44 steps. Minimization converged after 44 steps. Minimization converged after 52 steps. Minimization converged after 63 steps. Minimization converged after 44 steps. Minimization converged after 44 steps. Minimization converged after 66 steps. Minimization converged after 61 steps. Minimization converged after 71 steps. Minimization converged after 57 steps. Minimization converged after 65 steps. Minimization converged after 51 steps. Minimization converged after 57 steps. Minimization converged after 57 steps. Minimization converged after 66 steps. Minimization converged after 76 steps. Minimization converged after 61 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 62 steps. Minimization converged after 75 steps. Minimization converged after 76 steps. Minimization converged after 52 steps. Minimization converged after 53 steps. Minimization converged after 61 steps. Minimization converged after 59 steps. Minimization converged after 43 steps. Minimization converged after 59 steps. Minimization converged after 62 steps. Minimization converged after 59 steps. Minimization converged after 70 steps. Minimization converged after 54 steps. Minimization converged after 78 steps. Minimization converged after 61 steps. Minimization converged after 40 steps. Minimization converged after 69 steps. Minimization converged after 59 steps. Minimization converged after 46 steps. Minimization converged after 49 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 51 steps. Minimization converged after 69 steps. Minimization converged after 62 steps. Minimization converged after 76 steps. Minimization converged after 69 steps. Minimization converged after 40 steps. Minimization converged after 84 steps. Minimization converged after 47 steps. Minimization converged after 40 steps. Minimization converged after 77 steps. Minimization converged after 47 steps. Minimization converged after 59 steps. Minimization converged after 47 steps. Minimization converged after 40 steps. Minimization converged after 69 steps. Minimization converged after 63 steps. Minimization converged after 48 steps. Minimization converged after 63 steps. Minimization converged after 48 steps. Minimization converged after 64 steps. Minimization converged after 75 steps. Minimization converged after 75 steps. Minimization converged after 67 steps. Minimization converged after 30 steps. Minimization converged after 24 steps. Minimization converged after 60 steps. Minimization converged after 59 steps. Minimization converged after 75 steps. Minimization converged after 40 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 49 steps. Minimization converged after 63 steps. Minimization converged after 48 steps. Minimization converged after 51 steps. Minimization converged after 50 steps. Minimization converged after 63 steps. Minimization converged after 77 steps. Minimization converged after 70 steps. Minimization converged after 57 steps. Minimization converged after 65 steps. Minimization converged after 62 steps. Minimization converged after 76 steps. Minimization converged after 76 steps. Minimization converged after 69 steps. Minimization converged after 69 steps. Minimization converged after 63 steps. Minimization converged after 51 steps. Minimization converged after 72 steps. Minimization converged after 70 steps. Minimization converged after 70 steps. Minimization converged after 77 steps. Minimization converged after 44 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 69 steps. Minimization converged after 58 steps. Minimization converged after 25 steps. Minimization converged after 59 steps. Minimization converged after 49 steps. Minimization converged after 30 steps. Minimization converged after 70 steps. Minimization converged after 81 steps. Minimization converged after 62 steps. Minimization converged after 61 steps. Minimization converged after 40 steps. Minimization converged after 81 steps. Minimization converged after 48 steps. Minimization converged after 40 steps. Minimization converged after 62 steps. Minimization converged after 72 steps. Minimization converged after 68 steps. Minimization converged after 63 steps. Minimization converged after 73 steps. Minimization converged after 63 steps. Minimization converged after 62 steps. Minimization converged after 75 steps. Minimization converged after 62 steps. Minimization converged after 71 steps. Minimization converged after 81 steps. Minimization converged after 64 steps. Minimization converged after 72 steps. Minimization converged after 48 steps. Minimization converged after 62 steps. Minimization converged after 40 steps. Minimization converged after 53 steps. Minimization converged after 75 steps. Minimization converged after 51 steps. Minimization converged after 79 steps. Minimization converged after 76 steps. Minimization converged after 63 steps. Minimization converged after 72 steps. Minimization converged after 74 steps. Minimization converged after 81 steps. Minimization converged after 92 steps. Minimization converged after 29 steps. Minimization converged after 60 steps. Minimization converged after 61 steps. Minimization converged after 61 steps. Minimization converged after 70 steps. Minimization converged after 46 steps. Minimization converged after 62 steps. Minimization converged after 76 steps. Minimization converged after 69 steps. Minimization converged after 62 steps. Minimization converged after 70 steps. Minimization converged after 75 steps. Minimization converged after 69 steps. Minimization converged after 88 steps. Minimization converged after 81 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 71 steps. Minimization converged after 51 steps. Minimization converged after 63 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 49 steps. Minimization converged after 50 steps. Minimization converged after 69 steps. Minimization converged after 57 steps. Minimization converged after 49 steps. Minimization converged after 62 steps. Minimization converged after 61 steps. Minimization converged after 68 steps. Minimization converged after 47 steps. Minimization converged after 60 steps. Minimization converged after 29 steps. Minimization converged after 66 steps. Minimization converged after 68 steps. Minimization converged after 34 steps. Minimization converged after 73 steps. Minimization converged after 57 steps. Minimization converged after 80 steps. Minimization converged after 63 steps. Minimization converged after 55 steps. Minimization converged after 85 steps. Minimization converged after 80 steps. Minimization converged after 75 steps. Minimization converged after 65 steps. Minimization converged after 62 steps. Minimization converged after 48 steps. Minimization converged after 69 steps. Minimization converged after 71 steps. Minimization converged after 47 steps. Minimization converged after 69 steps. Minimization converged after 72 steps. Minimization converged after 58 steps. Minimization converged after 83 steps. Minimization converged after 71 steps. Minimization converged after 25 steps. Minimization converged after 76 steps. Minimization converged after 72 steps. Minimization converged after 55 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 69 steps. Minimization converged after 63 steps. Minimization converged after 63 steps. Minimization converged after 49 steps. Minimization converged after 62 steps. Minimization converged after 76 steps. Minimization converged after 56 steps. Minimization converged after 62 steps. Minimization converged after 72 steps. Minimization converged after 60 steps. Minimization converged after 48 steps. Minimization converged after 61 steps. Minimization converged after 82 steps. Minimization converged after 73 steps. Minimization converged after 48 steps. Minimization converged after 69 steps. Minimization converged after 62 steps. Minimization converged after 71 steps. Minimization converged after 69 steps. Minimization converged after 62 steps. Minimization converged after 47 steps. Minimization converged after 68 steps. Minimization converged after 62 steps. Minimization converged after 83 steps. Minimization converged after 63 steps. Minimization converged after 64 steps. Minimization converged after 47 steps. Minimization converged after 71 steps. Minimization converged after 71 steps. Minimization converged after 76 steps. Minimization converged after 63 steps. Minimization converged after 62 steps. Minimization converged after 51 steps. Minimization converged after 69 steps. Minimization converged after 47 steps. Minimization converged after 56 steps. Minimization converged after 68 steps. Minimization converged after 63 steps. Minimization converged after 70 steps. Minimization converged after 76 steps. Minimization converged after 56 steps. Minimization converged after 60 steps. Minimization converged after 70 steps. Minimization converged after 29 steps. Minimization converged after 66 steps. Minimization converged after 63 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 66 steps. Minimization converged after 69 steps. Minimization converged after 33 steps. Minimization converged after 67 steps. Minimization converged after 69 steps. Minimization converged after 62 steps. Minimization converged after 40 steps. Minimization converged after 71 steps. Minimization converged after 48 steps. Minimization converged after 62 steps. Minimization converged after 48 steps. Minimization converged after 73 steps. Minimization converged after 73 steps. Minimization converged after 76 steps. Minimization converged after 73 steps. Minimization converged after 61 steps. Minimization converged after 74 steps. Minimization converged after 68 steps. Minimization converged after 73 steps. Minimization converged after 75 steps. Minimization converged after 76 steps. Minimization converged after 62 steps. Minimization converged after 68 steps. Minimization converged after 40 steps. Minimization converged after 62 steps. Minimization converged after 76 steps. Minimization converged after 61 steps. Minimization converged after 63 steps. Minimization converged after 66 steps. Minimization converged after 76 steps. Minimization converged after 63 steps. Minimization converged after 80 steps. Minimization converged after 66 steps. Minimization converged after 32 steps. Minimization converged after 44 steps. Minimization converged after 40 steps. Minimization converged after 69 steps. Minimization converged after 58 steps. Minimization converged after 76 steps. Minimization converged after 42 steps. Minimization converged after 42 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 62 steps. Minimization converged after 66 steps. Minimization converged after 72 steps. Minimization converged after 47 steps. Minimization converged after 59 steps. Minimization converged after 69 steps. Minimization converged after 47 steps. Minimization converged after 70 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 70 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 75 steps. Minimization converged after 71 steps. Minimization converged after 71 steps. Minimization converged after 66 steps. Minimization converged after 66 steps. Minimization converged after 70 steps. Minimization converged after 65 steps. Minimization converged after 47 steps. Minimization converged after 67 steps. Minimization converged after 78 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 79 steps. Minimization converged after 74 steps. Minimization converged after 42 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 61 steps. Minimization converged after 48 steps. Minimization converged after 83 steps. Minimization converged after 56 steps. Minimization converged after 63 steps. Minimization converged after 42 steps. Minimization converged after 47 steps. Minimization converged after 56 steps. Minimization converged after 60 steps. Minimization converged after 82 steps. Minimization converged after 77 steps. Minimization converged after 63 steps. Minimization converged after 33 steps. Minimization converged after 69 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 64 steps. Minimization converged after 82 steps. Minimization converged after 70 steps. Minimization converged after 55 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 85 steps. Minimization converged after 43 steps. Minimization converged after 62 steps. Minimization converged after 69 steps. Minimization converged after 67 steps. Minimization converged after 68 steps. Minimization converged after 64 steps. Minimization converged after 63 steps. Minimization converged after 29 steps. Minimization converged after 57 steps. Minimization converged after 55 steps. Minimization converged after 46 steps. Minimization converged after 59 steps. Minimization converged after 40 steps. Minimization converged after 42 steps. Minimization converged after 60 steps. Minimization converged after 56 steps. Minimization converged after 65 steps. Minimization converged after 64 steps. Minimization converged after 61 steps. Minimization converged after 76 steps. Minimization converged after 80 steps. Minimization converged after 61 steps. Minimization converged after 68 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 43 steps. Minimization converged after 46 steps. Minimization converged after 42 steps. Minimization converged after 43 steps. Minimization converged after 70 steps. Minimization converged after 56 steps. Minimization converged after 76 steps. Minimization converged after 61 steps. Minimization converged after 42 steps. Minimization converged after 61 steps. Minimization converged after 75 steps. Minimization converged after 83 steps. Minimization converged after 79 steps. Minimization converged after 64 steps. Minimization converged after 54 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 53 steps. Minimization converged after 69 steps. Minimization converged after 33 steps. Minimization converged after 76 steps. Minimization converged after 33 steps. Minimization converged after 69 steps. Minimization converged after 59 steps. Minimization converged after 75 steps. Minimization converged after 80 steps. Minimization converged after 47 steps. Minimization converged after 68 steps. Minimization converged after 65 steps. Minimization converged after 63 steps. Minimization converged after 70 steps. Minimization converged after 63 steps. Minimization converged after 34 steps. Minimization converged after 72 steps. Minimization converged after 69 steps. Minimization converged after 71 steps. Minimization converged after 76 steps. Minimization converged after 80 steps. Minimization converged after 88 steps. Minimization converged after 33 steps. Minimization converged after 61 steps. Minimization converged after 61 steps. Minimization converged after 63 steps. Minimization converged after 59 steps. Minimization converged after 42 steps. Minimization converged after 42 steps. Minimization converged after 74 steps. Minimization converged after 61 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 57 steps. Minimization converged after 40 steps. Minimization converged after 43 steps. Minimization converged after 49 steps. Minimization converged after 47 steps. Minimization converged after 42 steps. Minimization converged after 65 steps. Minimization converged after 71 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 71 steps. Minimization converged after 77 steps. Minimization converged after 45 steps. Minimization converged after 40 steps. Minimization converged after 47 steps. Minimization converged after 53 steps. Minimization converged after 79 steps. Minimization converged after 71 steps. Minimization converged after 76 steps. Minimization converged after 70 steps. Minimization converged after 64 steps. Minimization converged after 84 steps. Minimization converged after 47 steps. Minimization converged after 43 steps. Minimization converged after 53 steps. Minimization converged after 65 steps. Minimization converged after 61 steps. Minimization converged after 53 steps. Minimization converged after 59 steps. Minimization converged after 73 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 42 steps. Minimization converged after 64 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 60 steps. Minimization converged after 61 steps. Minimization converged after 40 steps. Minimization converged after 71 steps. Minimization converged after 64 steps. Minimization converged after 73 steps. Minimization converged after 52 steps. Minimization converged after 74 steps. Minimization converged after 78 steps. Minimization converged after 76 steps. Minimization converged after 49 steps. Minimization converged after 70 steps. Minimization converged after 42 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 75 steps. Minimization converged after 68 steps. Minimization converged after 73 steps. Minimization converged after 61 steps. Minimization converged after 52 steps. Minimization converged after 73 steps. Minimization converged after 89 steps. Minimization converged after 59 steps. Minimization converged after 84 steps. Minimization converged after 76 steps. Minimization converged after 63 steps. Minimization converged after 47 steps. Minimization converged after 29 steps. Minimization converged after 68 steps. Minimization converged after 60 steps. Minimization converged after 43 steps. Minimization converged after 82 steps. Minimization converged after 82 steps. Minimization converged after 35 steps. Minimization converged after 47 steps. Minimization converged after 71 steps. Minimization converged after 67 steps. Minimization converged after 70 steps. Minimization converged after 80 steps. Minimization converged after 91 steps. Minimization converged after 78 steps. Minimization converged after 59 steps. Minimization converged after 59 steps. Minimization converged after 60 steps. Minimization converged after 73 steps. Minimization converged after 58 steps. Minimization converged after 78 steps. Minimization converged after 92 steps. Minimization converged after 76 steps. Minimization converged after 70 steps. Minimization converged after 55 steps. Minimization converged after 73 steps. Minimization converged after 53 steps. Minimization converged after 78 steps. Minimization converged after 74 steps. Minimization converged after 68 steps. Minimization converged after 74 steps. Minimization converged after 78 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 77 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 37 steps. Minimization converged after 62 steps. Minimization converged after 66 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 72 steps. Minimization converged after 85 steps. Minimization converged after 40 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 90 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 60 steps. Minimization converged after 37 steps. Minimization converged after 34 steps. Minimization converged after 68 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 86 steps. Minimization converged after 89 steps. Minimization converged after 78 steps. Minimization converged after 33 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 53 steps. Minimization converged after 55 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 40 steps. Minimization converged after 83 steps. Minimization converged after 75 steps. Minimization converged after 40 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 70 steps. Minimization converged after 59 steps. Minimization converged after 54 steps. Minimization converged after 73 steps. Minimization converged after 53 steps. Minimization converged after 57 steps. Minimization converged after 33 steps. Minimization converged after 73 steps. Minimization converged after 80 steps. Minimization converged after 33 steps. Minimization converged after 78 steps. Minimization converged after 73 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 30 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 75 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 46 steps. Minimization converged after 73 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 74 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 93 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 96 steps. Minimization converged after 69 steps. Minimization converged after 61 steps. Minimization converged after 85 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 77 steps. Minimization converged after 71 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 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]: [[ 2.1913 -0.71644 0.36059 -0.1611 0. -0. ] [-0.71644 2.19129 0.36059 0.1611 0. -0. ] [ 0.36059 0.36059 1.39451 -0. -0. 0. ] [-0.1611 0.1611 -0. 0.1635 -0. 0. ] [ 0. 0. -0. -0. 0.1635 -0.1611 ] [-0. -0. 0. 0. -0.1611 1.45386]] 95%% Error estimate [ASE units]: [[0.00003 0. 0. 0. 0.00001 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0.00001 0. ] [0.00001 0. 0. 0.00001 0. 0. ] [0. 0. 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000010 R E S U L T S Elastic constants [GPa]: [[ 351.08432 -114.78694 57.77237 -25.8112 0.00001 -0.00001] [-114.78694 351.08273 57.77209 25.81108 0.00001 -0.00007] [ 57.77237 57.77209 223.42516 -0. -0.00006 0.00006] [ -25.8112 25.81108 -0. 26.19604 -0.00034 0. ] [ 0.00001 0.00001 -0.00006 -0.00034 26.19603 -25.81117] [ -0.00001 -0.00007 0.00006 0. -25.81117 232.9348 ]] 95 %% Error estimate [GPa]: [[0.00422 0.00011 0.00008 0.00055 0.00115 0.00002] [0.00011 0.00025 0.00017 0.00013 0.00016 0.00024] [0.00008 0.00017 0.00018 0.00022 0.00011 0.00014] [0.00055 0.00013 0.00022 0.00002 0.00095 0.00008] [0.00115 0.00016 0.00011 0.00095 0.00004 0.00004] [0.00002 0.00024 0.00014 0.00008 0.00004 0.00072]] Maximum deviation from material symmetry [GPa] = 0.00160 Bulk modulus [GPa] = 102.02085 Unique elastic constants for space group 166 [GPa] ['c11', 'c12', 'c13', 'c14', 'c33', 'c44'] [351.08432191139315, -114.78693615187719, 57.77237000265675, -25.811198889038188, 223.4251614516196, 26.19603957796437] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 2.33185 Isotropic bulk modulus [GPa] = 102.63200 Isotropic shear modulus [GPa] = 73.95948