Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['C', 'H', 'N', 'O'] Prototype label? A2B2C2D_oP28_62_2c_2c_2c_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': 6.726499999999999e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'], 'parameter-values.source-value': [0.21245819, 0.63576897, 0.31934135, 0.49115312, 0.63440515, 0.81047834, 0.57733328, 0.57901161, 0.47391552, 0.13794646, 0.5183031, 0.36090088, 0.4282229, 0.91512671, 0.19789733, 0.254004], 'meta.uuid': 'TE_282668712810_001-and-MO_959249795837_003-1711123456-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'N', 'N', 'O'] representative atom coordinates = [[0.31934135 0.25 0.49115312] [0.63440515 0.25 0.81047834] [0.57733328 0.25 0.57901161] [0.47391552 0.25 0.13794646] [0.5183031 0.25 0.36090088] [0.4282229 0.25 0.91512671] [0.19789733 0.25 0.254004 ]] spacegroup = 62 cell = [[6.7265, 0, 0], [0, 1.4291, 0], [0, 0, 4.2765]] ========================================= 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 57 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 98 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 71 steps. Minimization converged after 83 steps. Minimization converged after 51 steps. Minimization converged after 40 steps. Minimization converged after 75 steps. Minimization converged after 68 steps. Minimization converged after 70 steps. Minimization converged after 52 steps. Minimization converged after 41 steps. Minimization converged after 88 steps. Minimization converged after 55 steps. Minimization converged after 86 steps. Minimization converged after 35 steps. Minimization converged after 105 steps. Minimization converged after 23 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 84 steps. Minimization converged after 35 steps. Minimization converged after 66 steps. Minimization converged after 94 steps. Minimization converged after 98 steps. Minimization converged after 81 steps. Minimization converged after 33 steps. Minimization converged after 40 steps. Minimization converged after 58 steps. Minimization converged after 77 steps. Minimization converged after 46 steps. Minimization converged after 53 steps. Minimization converged after 36 steps. Minimization converged after 77 steps. Minimization converged after 41 steps. Minimization converged after 15 steps. Minimization converged after 64 steps. Minimization converged after 15 steps. Minimization converged after 68 steps. Minimization converged after 52 steps. Minimization converged after 17 steps. Minimization converged after 51 steps. Minimization converged after 21 steps. Minimization converged after 73 steps. Minimization converged after 75 steps. Minimization converged after 61 steps. Minimization converged after 43 steps. Minimization converged after 15 steps. Minimization converged after 62 steps. Minimization converged after 17 steps. Minimization converged after 86 steps. Minimization converged after 17 steps. Minimization converged after 70 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 50 steps. Minimization converged after 74 steps. Minimization converged after 90 steps. Minimization converged after 48 steps. Minimization converged after 56 steps. Minimization converged after 38 steps. Minimization converged after 89 steps. Minimization converged after 81 steps. Minimization converged after 75 steps. Minimization converged after 134 steps. Minimization converged after 51 steps. Minimization converged after 83 steps. Minimization converged after 99 steps. Minimization converged after 13 steps. Minimization converged after 59 steps. Minimization converged after 13 steps. Minimization converged after 53 steps. Minimization converged after 13 steps. Minimization converged after 88 steps. Minimization converged after 12 steps. Minimization converged after 69 steps. Minimization converged after 30 steps. Minimization converged after 66 steps. Minimization converged after 15 steps. Minimization converged after 48 steps. Minimization converged after 78 steps. Minimization converged after 96 steps. Minimization converged after 62 steps. Minimization converged after 140 steps. Minimization converged after 60 steps. Minimization converged after 71 steps. Minimization converged after 16 steps. Minimization converged after 48 steps. Minimization converged after 13 steps. Minimization converged after 26 steps. Minimization converged after 80 steps. Minimization converged after 71 steps. Minimization converged after 12 steps. Minimization converged after 64 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 33 steps. Minimization converged after 91 steps. Minimization converged after 77 steps. Minimization converged after 95 steps. Minimization converged after 85 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 50 steps. Minimization converged after 116 steps. Minimization converged after 85 steps. Minimization converged after 15 steps. Minimization converged after 81 steps. Minimization converged after 39 steps. Minimization converged after 85 steps. Minimization converged after 17 steps. Minimization converged after 49 steps. Minimization converged after 48 steps. Minimization converged after 84 steps. Minimization converged after 58 steps. Minimization converged after 49 steps. Minimization converged after 69 steps. Minimization converged after 58 steps. Minimization converged after 56 steps. Minimization converged after 17 steps. Minimization converged after 61 steps. Minimization converged after 21 steps. Minimization converged after 55 steps. Minimization converged after 59 steps. Minimization converged after 73 steps. Minimization converged after 21 steps. Minimization converged after 60 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 60 steps. Minimization converged after 16 steps. Minimization converged after 63 steps. Minimization converged after 38 steps. Minimization converged after 43 steps. Minimization converged after 40 steps. Minimization converged after 15 steps. Minimization converged after 85 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 50 steps. Minimization converged after 95 steps. Minimization converged after 73 steps. Minimization converged after 45 steps. Minimization converged after 86 steps. Minimization converged after 84 steps. Minimization converged after 73 steps. Minimization converged after 49 steps. Minimization converged after 70 steps. Minimization converged after 30 steps. Minimization converged after 47 steps. Minimization converged after 90 steps. Minimization converged after 126 steps. Minimization converged after 82 steps. Minimization converged after 37 steps. Minimization converged after 83 steps. Minimization converged after 100 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 53 steps. Minimization converged after 39 steps. Minimization converged after 12 steps. Minimization converged after 99 steps. Minimization converged after 71 steps. Minimization converged after 16 steps. Minimization converged after 85 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 57 steps. Minimization converged after 74 steps. Minimization converged after 58 steps. Minimization converged after 55 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 39 steps. Minimization converged after 14 steps. Minimization converged after 65 steps. Minimization converged after 14 steps. Minimization converged after 67 steps. Minimization converged after 47 steps. Minimization converged after 15 steps. Minimization converged after 99 steps. Minimization converged after 83 steps. Minimization converged after 59 steps. Minimization converged after 14 steps. Minimization converged after 33 steps. Minimization converged after 67 steps. Minimization converged after 39 steps. Minimization converged after 42 steps. Minimization converged after 13 steps. Minimization converged after 78 steps. Minimization converged after 31 steps. Minimization converged after 64 steps. Minimization converged after 63 steps. Minimization converged after 46 steps. Minimization converged after 79 steps. Minimization converged after 51 steps. Minimization converged after 35 steps. Minimization converged after 42 steps. Minimization converged after 51 steps. Minimization converged after 55 steps. Minimization converged after 15 steps. Minimization converged after 56 steps. Minimization converged after 75 steps. Minimization converged after 61 steps. Minimization converged after 58 steps. Minimization converged after 15 steps. Minimization converged after 38 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 87 steps. Minimization converged after 13 steps. Minimization converged after 85 steps. Minimization converged after 13 steps. Minimization converged after 36 steps. Minimization converged after 53 steps. Minimization converged after 39 steps. Minimization converged after 55 steps. Minimization converged after 63 steps. Minimization converged after 50 steps. Minimization converged after 57 steps. Minimization converged after 33 steps. Minimization converged after 24 steps. Minimization converged after 62 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 89 steps. Minimization converged after 27 steps. Minimization converged after 55 steps. Minimization converged after 149 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 39 steps. Minimization converged after 49 steps. Minimization converged after 31 steps. Minimization converged after 99 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 40 steps. Minimization converged after 15 steps. Minimization converged after 56 steps. Minimization converged after 48 steps. Minimization converged after 43 steps. Minimization converged after 22 steps. Minimization converged after 54 steps. Minimization converged after 51 steps. Minimization converged after 78 steps. Minimization converged after 13 steps. Minimization converged after 21 steps. Minimization converged after 64 steps. Minimization converged after 13 steps. Minimization converged after 169 steps. Minimization converged after 111 steps. Minimization converged after 36 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 71 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 77 steps. Minimization converged after 26 steps. Minimization converged after 15 steps. Minimization converged after 68 steps. Minimization converged after 84 steps. Minimization converged after 115 steps. Minimization converged after 37 steps. Minimization converged after 78 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 89 steps. Minimization converged after 55 steps. Minimization converged after 73 steps. Minimization converged after 102 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 81 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 80 steps. Minimization converged after 13 steps. Minimization converged after 58 steps. Minimization converged after 54 steps. Minimization converged after 67 steps. Minimization converged after 101 steps. Minimization converged after 13 steps. Minimization converged after 74 steps. Minimization converged after 75 steps. Minimization converged after 42 steps. Minimization converged after 17 steps. Minimization converged after 77 steps. Minimization converged after 12 steps. Minimization converged after 71 steps. Minimization converged after 58 steps. Minimization converged after 74 steps. Minimization converged after 73 steps. Minimization converged after 56 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 89 steps. Minimization converged after 55 steps. Minimization converged after 57 steps. Minimization converged after 12 steps. Minimization converged after 98 steps. Minimization converged after 66 steps. Minimization converged after 48 steps. Minimization converged after 12 steps. Minimization converged after 108 steps. Minimization converged after 94 steps. Minimization converged after 23 steps. Minimization converged after 43 steps. Minimization converged after 78 steps. Minimization converged after 71 steps. Minimization converged after 116 steps. Minimization converged after 12 steps. Minimization converged after 82 steps. Minimization converged after 82 steps. Minimization converged after 102 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 43 steps. Minimization converged after 34 steps. Minimization converged after 47 steps. Minimization converged after 36 steps. Minimization converged after 71 steps. Minimization converged after 67 steps. Minimization converged after 98 steps. Minimization converged after 65 steps. Minimization converged after 82 steps. Minimization converged after 13 steps. Minimization converged after 53 steps. Minimization converged after 139 steps. Minimization converged after 19 steps. Minimization converged after 102 steps. Minimization converged after 81 steps. Minimization converged after 46 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 80 steps. Minimization converged after 45 steps. Minimization converged after 42 steps. Minimization converged after 33 steps. Minimization converged after 15 steps. Minimization converged after 72 steps. Minimization converged after 97 steps. Minimization converged after 83 steps. Minimization converged after 91 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 76 steps. Minimization converged after 30 steps. Minimization converged after 41 steps. Minimization converged after 35 steps. Minimization converged after 98 steps. Minimization converged after 13 steps. Minimization converged after 84 steps. Minimization converged after 11 steps. Minimization converged after 53 steps. Minimization converged after 54 steps. Minimization converged after 12 steps. Minimization converged after 51 steps. Minimization converged after 85 steps. Minimization converged after 87 steps. Minimization converged after 83 steps. Minimization converged after 40 steps. Minimization converged after 77 steps. Minimization converged after 13 steps. Minimization converged after 77 steps. Minimization converged after 62 steps. Minimization converged after 53 steps. Minimization converged after 88 steps. Minimization converged after 23 steps. Minimization converged after 68 steps. Minimization converged after 66 steps. Minimization converged after 36 steps. Minimization converged after 87 steps. Minimization converged after 49 steps. Minimization converged after 69 steps. Minimization converged after 80 steps. Minimization converged after 48 steps. Minimization converged after 65 steps. Minimization converged after 55 steps. Minimization converged after 40 steps. Minimization converged after 90 steps. Minimization converged after 79 steps. Minimization converged after 45 steps. Minimization converged after 12 steps. Minimization converged after 62 steps. Minimization converged after 46 steps. Minimization converged after 50 steps. Minimization converged after 12 steps. Minimization converged after 53 steps. Minimization converged after 60 steps. Minimization converged after 76 steps. Minimization converged after 84 steps. Minimization converged after 50 steps. Minimization converged after 72 steps. Minimization converged after 42 steps. Minimization converged after 54 steps. Minimization converged after 13 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 13 steps. Minimization converged after 81 steps. Minimization converged after 65 steps. Minimization converged after 44 steps. Minimization converged after 73 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 53 steps. Minimization converged after 57 steps. Minimization converged after 75 steps. Minimization converged after 78 steps. Minimization converged after 155 steps. Minimization converged after 37 steps. Minimization converged after 67 steps. Minimization converged after 15 steps. Minimization converged after 69 steps. Minimization converged after 15 steps. Minimization converged after 70 steps. Minimization converged after 86 steps. Minimization converged after 34 steps. Minimization converged after 10 steps. Minimization converged after 50 steps. Minimization converged after 133 steps. Minimization converged after 88 steps. Minimization converged after 48 steps. Minimization converged after 13 steps. Minimization converged after 72 steps. Minimization converged after 46 steps. Minimization converged after 67 steps. Minimization converged after 71 steps. Minimization converged after 14 steps. Minimization converged after 77 steps. Minimization converged after 45 steps. Minimization converged after 26 steps. Minimization converged after 43 steps. Minimization converged after 74 steps. Minimization converged after 62 steps. Minimization converged after 53 steps. Minimization converged after 57 steps. Minimization converged after 84 steps. Minimization converged after 26 steps. Minimization converged after 86 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 57 steps. Minimization converged after 12 steps. Minimization converged after 84 steps. Minimization converged after 82 steps. Minimization converged after 37 steps. Minimization converged after 40 steps. Minimization converged after 71 steps. Minimization converged after 83 steps. Minimization converged after 135 steps. Minimization converged after 12 steps. Minimization converged after 77 steps. Minimization converged after 54 steps. Minimization converged after 12 steps. Minimization converged after 50 steps. Minimization converged after 71 steps. Minimization converged after 85 steps. Minimization converged after 55 steps. Minimization converged after 68 steps. Minimization converged after 69 steps. Minimization converged after 92 steps. Minimization converged after 59 steps. Minimization converged after 98 steps. Minimization converged after 96 steps. Minimization converged after 13 steps. Minimization converged after 43 steps. Minimization converged after 12 steps. Minimization converged after 54 steps. Minimization converged after 89 steps. Minimization converged after 29 steps. Minimization converged after 34 steps. Minimization converged after 41 steps. Minimization converged after 58 steps. Minimization converged after 36 steps. Minimization converged after 110 steps. Minimization converged after 26 steps. Minimization converged after 55 steps. Minimization converged after 88 steps. Minimization converged after 37 steps. Minimization converged after 14 steps. Minimization converged after 77 steps. Minimization converged after 52 steps. Minimization converged after 67 steps. Minimization converged after 52 steps. Minimization converged after 12 steps. Minimization converged after 55 steps. Minimization converged after 108 steps. Minimization converged after 89 steps. Minimization converged after 88 steps. Minimization converged after 69 steps. Minimization converged after 55 steps. Minimization converged after 83 steps. Minimization converged after 102 steps. Minimization converged after 63 steps. Minimization converged after 12 steps. Minimization converged after 88 steps. Minimization converged after 41 steps. Minimization converged after 51 steps. Minimization converged after 74 steps. Minimization converged after 60 steps. Minimization converged after 56 steps. Minimization converged after 68 steps. Minimization converged after 18 steps. Minimization converged after 51 steps. Minimization converged after 61 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 88 steps. Minimization converged after 34 steps. Minimization converged after 15 steps. Minimization converged after 52 steps. Minimization converged after 54 steps. Minimization converged after 91 steps. Minimization converged after 139 steps. Minimization converged after 37 steps. Minimization converged after 12 steps. Minimization converged after 57 steps. Minimization converged after 49 steps. Minimization converged after 70 steps. Minimization converged after 88 steps. Minimization converged after 66 steps. Minimization converged after 12 steps. Minimization converged after 73 steps. Minimization converged after 54 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 44 steps. Minimization converged after 87 steps. Minimization converged after 12 steps. Minimization converged after 59 steps. Minimization converged after 28 steps. Minimization converged after 57 steps. Minimization converged after 14 steps. Minimization converged after 52 steps. Minimization converged after 74 steps. Minimization converged after 87 steps. Minimization converged after 53 steps. Minimization converged after 12 steps. Minimization converged after 68 steps. Minimization converged after 16 steps. Minimization converged after 63 steps. Minimization converged after 13 steps. Minimization converged after 68 steps. Minimization converged after 13 steps. Minimization converged after 86 steps. Minimization converged after 53 steps. Minimization converged after 27 steps. Minimization converged after 102 steps. Minimization converged after 56 steps. Minimization converged after 47 steps. Minimization converged after 74 steps. Minimization converged after 42 steps. Minimization converged after 35 steps. Minimization converged after 13 steps. Minimization converged after 50 steps. Minimization converged after 13 steps. Minimization converged after 85 steps. Minimization converged after 91 steps. Minimization converged after 84 steps. Minimization converged after 67 steps. Minimization converged after 72 steps. Minimization converged after 12 steps. Minimization converged after 30 steps. Minimization converged after 12 steps. Minimization converged after 84 steps. Minimization converged after 11 steps. Minimization converged after 47 steps. Minimization converged after 77 steps. Minimization converged after 29 steps. Minimization converged after 56 steps. Minimization converged after 42 steps. Minimization converged after 144 steps. Minimization converged after 65 steps. Minimization converged after 58 steps. Minimization converged after 77 steps. Minimization converged after 95 steps. Minimization converged after 50 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 92 steps. Minimization converged after 27 steps. Minimization converged after 75 steps. Minimization converged after 12 steps. Minimization converged after 81 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 118 steps. Minimization converged after 71 steps. Minimization converged after 58 steps. Minimization converged after 47 steps. Minimization converged after 57 steps. Minimization converged after 12 steps. Minimization converged after 53 steps. Minimization converged after 50 steps. Minimization converged after 93 steps. Minimization converged after 105 steps. Minimization converged after 16 steps. Minimization converged after 35 steps. Minimization converged after 12 steps. Minimization converged after 60 steps. Minimization converged after 61 steps. Minimization converged after 69 steps. Minimization converged after 95 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 114 steps. Minimization converged after 12 steps. Minimization converged after 41 steps. Minimization converged after 62 steps. Minimization converged after 51 steps. Minimization converged after 47 steps. Minimization converged after 59 steps. Minimization converged after 50 steps. Minimization converged after 55 steps. Minimization converged after 65 steps. Minimization converged after 43 steps. Minimization converged after 75 steps. Minimization converged after 45 steps. Minimization converged after 42 steps. Minimization converged after 81 steps. Minimization converged after 67 steps. Minimization converged after 65 steps. Minimization converged after 44 steps. Minimization converged after 44 steps. Minimization converged after 67 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 61 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 48 steps. Minimization converged after 64 steps. Minimization converged after 87 steps. Minimization converged after 44 steps. Minimization converged after 60 steps. Minimization converged after 64 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 78 steps. Minimization converged after 49 steps. Minimization converged after 70 steps. Minimization converged after 67 steps. Minimization converged after 38 steps. Minimization converged after 70 steps. Minimization converged after 39 steps. Minimization converged after 43 steps. Minimization converged after 95 steps. Minimization converged after 64 steps. Minimization converged after 54 steps. Minimization converged after 74 steps. Minimization converged after 68 steps. Minimization converged after 39 steps. Minimization converged after 12 steps. Minimization converged after 28 steps. Minimization converged after 12 steps. Minimization converged after 31 steps. Minimization converged after 127 steps. Minimization converged after 50 steps. Minimization converged after 83 steps. Minimization converged after 36 steps. Minimization converged after 56 steps. Minimization converged after 96 steps. Minimization converged after 32 steps. Minimization converged after 12 steps. Minimization converged after 68 steps. Minimization converged after 12 steps. Minimization converged after 33 steps. Minimization converged after 22 steps. Minimization converged after 91 steps. Minimization converged after 80 steps. Minimization converged after 68 steps. Minimization converged after 60 steps. Minimization converged after 72 steps. Minimization converged after 69 steps. Minimization converged after 48 steps. Minimization converged after 111 steps. Minimization converged after 39 steps. Minimization converged after 59 steps. Minimization converged after 12 steps. Minimization converged after 57 steps. Minimization converged after 12 steps. Minimization converged after 66 steps. Minimization converged after 48 steps. Minimization converged after 13 steps. Minimization converged after 62 steps. Minimization converged after 110 steps. Minimization converged after 56 steps. Minimization converged after 71 steps. Minimization converged after 48 steps. Minimization converged after 81 steps. Minimization converged after 55 steps. Minimization converged after 64 steps. Minimization converged after 61 steps. Minimization converged after 99 steps. Minimization converged after 83 steps. Minimization converged after 88 steps. Minimization converged after 12 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 48 steps. Minimization converged after 95 steps. Minimization converged after 27 steps. Minimization converged after 53 steps. Minimization converged after 65 steps. Minimization converged after 106 steps. Minimization converged after 74 steps. Minimization converged after 25 steps. Minimization converged after 47 steps. Minimization converged after 58 steps. Minimization converged after 57 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 71 steps. Minimization converged after 56 steps. Minimization converged after 64 steps. Minimization converged after 75 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 84 steps. Minimization converged after 12 steps. Minimization converged after 33 steps. Minimization converged after 55 steps. Minimization converged after 34 steps. Minimization converged after 12 steps. Minimization converged after 26 steps. Minimization converged after 52 steps. Minimization converged after 101 steps. Minimization converged after 12 steps. Minimization converged after 73 steps. Minimization converged after 38 steps. Minimization converged after 63 steps. Minimization converged after 98 steps. Minimization converged after 86 steps. Minimization converged after 50 steps. Minimization converged after 76 steps. Minimization converged after 86 steps. Minimization converged after 76 steps. Minimization converged after 60 steps. Minimization converged after 32 steps. Minimization converged after 66 steps. Minimization converged after 33 steps. Minimization converged after 99 steps. Minimization converged after 20 steps. Minimization converged after 64 steps. Minimization converged after 80 steps. Minimization converged after 89 steps. Minimization converged after 89 steps. Minimization converged after 16 steps. Minimization converged after 48 steps. Minimization converged after 65 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 112 steps. Minimization converged after 65 steps. Minimization converged after 59 steps. Minimization converged after 79 steps. Minimization converged after 67 steps. Minimization converged after 75 steps. Minimization converged after 35 steps. Minimization converged after 41 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 55 steps. Minimization converged after 58 steps. Minimization converged after 33 steps. Minimization converged after 22 steps. Minimization converged after 30 steps. Minimization converged after 22 steps. Minimization converged after 12 steps. Minimization converged after 33 steps. Minimization converged after 37 steps. Minimization converged after 80 steps. Minimization converged after 86 steps. Minimization converged after 160 steps. Minimization converged after 162 steps. Minimization converged after 102 steps. Minimization converged after 69 steps. Minimization converged after 92 steps. Minimization converged after 31 steps. Minimization converged after 26 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 60 steps. Minimization converged after 87 steps. Minimization converged after 99 steps. Minimization converged after 45 steps. Minimization converged after 60 steps. Minimization converged after 58 steps. Minimization converged after 55 steps. Minimization converged after 82 steps. Minimization converged after 60 steps. Minimization converged after 55 steps. Minimization converged after 84 steps. Minimization converged after 61 steps. Minimization converged after 134 steps. Minimization converged after 29 steps. Minimization converged after 44 steps. Minimization converged after 99 steps. Minimization converged after 59 steps. Minimization converged after 11 steps. Minimization converged after 112 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 68 steps. Minimization converged after 13 steps. Minimization converged after 68 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 46 steps. Minimization converged after 43 steps. Minimization converged after 12 steps. Minimization converged after 87 steps. Minimization converged after 47 steps. Minimization converged after 76 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 57 steps. Minimization converged after 52 steps. Minimization converged after 84 steps. Minimization converged after 52 steps. Minimization converged after 54 steps. Minimization converged after 67 steps. Minimization converged after 56 steps. Minimization converged after 34 steps. Minimization converged after 67 steps. Minimization converged after 74 steps. Minimization converged after 75 steps. Minimization converged after 42 steps. Minimization converged after 15 steps. Minimization converged after 72 steps. Minimization converged after 12 steps. Minimization converged after 99 steps. Minimization converged after 12 steps. Minimization converged after 51 steps. Minimization converged after 61 steps. Minimization converged after 16 steps. Minimization converged after 68 steps. Minimization converged after 69 steps. Minimization converged after 55 steps. Minimization converged after 90 steps. Minimization converged after 12 steps. Minimization converged after 78 steps. Minimization converged after 68 steps. Minimization converged after 11 steps. Minimization converged after 66 steps. Minimization converged after 11 steps. Minimization converged after 49 steps. Minimization converged after 58 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 54 steps. Minimization converged after 171 steps. Minimization converged after 11 steps. Minimization converged after 43 steps. Minimization converged after 96 steps. Minimization converged after 11 steps. Minimization converged after 48 steps. Minimization converged after 62 steps. Minimization converged after 53 steps. Minimization converged after 86 steps. Minimization converged after 68 steps. Minimization converged after 89 steps. Minimization converged after 72 steps. Minimization converged after 39 steps. Minimization converged after 82 steps. Minimization converged after 64 steps. Minimization converged after 153 steps. Minimization converged after 97 steps. Minimization converged after 58 steps. Minimization converged after 57 steps. Minimization converged after 49 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 81 steps. Minimization converged after 185 steps. Minimization converged after 57 steps. Minimization converged after 69 steps. Minimization converged after 40 steps. Minimization converged after 12 steps. Minimization converged after 81 steps. Minimization converged after 85 steps. Minimization converged after 76 steps. Minimization converged after 11 steps. Minimization converged after 61 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 48 steps. Minimization converged after 12 steps. Minimization converged after 89 steps. Minimization converged after 26 steps. Minimization converged after 60 steps. Minimization converged after 12 steps. Minimization converged after 80 steps. Minimization converged after 93 steps. Minimization converged after 35 steps. Minimization converged after 54 steps. Minimization converged after 22 steps. Minimization converged after 12 steps. Minimization converged after 54 steps. Minimization converged after 50 steps. Minimization converged after 64 steps. Minimization converged after 67 steps. Minimization converged after 68 steps. Minimization converged after 12 steps. Minimization converged after 69 steps. Minimization converged after 82 steps. Minimization converged after 37 steps. Minimization converged after 60 steps. Minimization converged after 55 steps. Minimization converged after 70 steps. Minimization converged after 37 steps. Minimization converged after 62 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 43 steps. Minimization converged after 71 steps. Minimization converged after 41 steps. Minimization converged after 72 steps. Minimization converged after 70 steps. Minimization converged after 58 steps. Minimization converged after 97 steps. Minimization converged after 26 steps. Minimization converged after 11 steps. Minimization converged after 63 steps. Minimization converged after 11 steps. Minimization converged after 52 steps. Minimization converged after 99 steps. Minimization converged after 48 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 67 steps. Minimization converged after 31 steps. Minimization converged after 52 steps. Minimization converged after 84 steps. Minimization converged after 12 steps. Minimization converged after 37 steps. Minimization converged after 11 steps. Minimization converged after 24 steps. Minimization converged after 11 steps. Minimization converged after 50 steps. Minimization converged after 52 steps. Minimization converged after 73 steps. Minimization converged after 11 steps. Minimization converged after 78 steps. Minimization converged after 45 steps. Minimization converged after 141 steps. Minimization converged after 77 steps. Minimization converged after 76 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 98 steps. Minimization converged after 12 steps. Minimization converged after 45 steps. Minimization converged after 46 steps. Minimization converged after 86 steps. Minimization converged after 97 steps. Minimization converged after 77 steps. Minimization converged after 11 steps. Minimization converged after 96 steps. Minimization converged after 84 steps. Minimization converged after 106 steps. Minimization converged after 55 steps. Minimization converged after 60 steps. Minimization converged after 69 steps. Minimization converged after 39 steps. Minimization converged after 52 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 64 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 71 steps. Minimization converged after 28 steps. Minimization converged after 50 steps. Minimization converged after 95 steps. Minimization converged after 53 steps. Minimization converged after 100 steps. Minimization converged after 38 steps. Minimization converged after 58 steps. Minimization converged after 24 steps. Minimization converged after 77 steps. Minimization converged after 64 steps. Minimization converged after 21 steps. Minimization converged after 76 steps. Minimization converged after 66 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]: [[345.62529 143.54694 253.11004 -0.00002 0. 0.00004] [143.54694 475.37533 187.77959 -0.00027 -0.00033 0.00011] [253.11004 187.77959 471.13692 0.00003 -0.00018 0.00004] [ -0.00002 -0.00027 0.00003 134.70827 -0.00002 -0.00004] [ 0. -0.00033 -0.00018 -0.00002 149.01465 0.00001] [ 0.00004 0.00011 0.00004 -0.00004 0.00001 91.5669 ]] 95%% Error estimate [ASE units]: [[0.00022 0.00173 0.0007 0.00171 0.00037 0.00026] [0.00173 0.00112 0.00037 0.00056 0.00023 0.00073] [0.0007 0.00037 0.00024 0.00043 0.00023 0.00259] [0.00171 0.00056 0.00043 0.0002 0.00024 0.00012] [0.00037 0.00023 0.00023 0.00024 0.00005 0.00007] [0.00026 0.00073 0.00259 0.00012 0.00007 0.00052]] Maximum deviation from material symmetry [ASE units]: 0.000332 R E S U L T S Elastic constants [GPa]: [[55375.27573 22998.75576 40552.69895 -0.00289 0.00031 0.00587] [22998.75576 76163.52403 30085.60767 -0.04347 -0.05323 0.01804] [40552.69895 30085.60767 75484.45555 0.00432 -0.0293 0.00645] [ -0.00289 -0.04347 0.00432 21582.64442 -0.00327 -0.00683] [ 0.00031 -0.05323 -0.0293 -0.00327 23874.77962 0.00226] [ 0.00587 0.01804 0.00645 -0.00683 0.00226 14670.63386]] 95 %% Error estimate [GPa]: [[0.03558 0.27779 0.11136 0.27358 0.05857 0.04225] [0.27779 0.17969 0.05935 0.09042 0.03663 0.11772] [0.11136 0.05935 0.03852 0.06828 0.03671 0.41418] [0.27358 0.09042 0.06828 0.03258 0.03925 0.01951] [0.05857 0.03663 0.03671 0.03925 0.00727 0.01109] [0.04225 0.11772 0.41418 0.01951 0.01109 0.08289]] Maximum deviation from material symmetry [GPa] = 0.05323 Bulk modulus [GPa] = 42155.08686 Unique elastic constants for space group 62 [GPa] ['c11', 'c12', 'c13', 'c22', 'c23', 'c33', 'c44', 'c55', 'c66'] [55375.27572776394, 22998.75575885902, 40552.698953241284, 76163.52403191458, 30085.6076718461, 75484.45555487534, 21582.64441874447, 23874.779622295162, 14670.633858215848] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.69935 Isotropic bulk modulus [GPa] = 43396.59097 Isotropic shear modulus [GPa] = 18739.07796