Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['O', 'V'] Prototype label? A11B6_aP34_2_11i_6i 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': 5.3377e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'], 'parameter-values.source-value': [1.0572719, 1.5922963, 90.745, 91.7318, 100.8201, 0.71473643, 0.48288796, 0.60664723, 0.010361309, 0.38348844, 0.99001265, 0.035984967, 0.21016138, 0.097194229, 0.15798708, 0.81513791, 0.020202879, 0.42685, 0.36512987, 0.34430908, 0.048695497, 0.50738038, 0.35120433, 0.1648466, 0.31045344, 0.33965335, 0.0013285131, 0.1579404, 0.25247338, 0.98223716, 0.94930555, 0.33181551, 0.019797957, 0.71986087, 0.28690603, 0.41912491, 0.88471704, 0.99880094, 0.75863642, 0.38772439, 0.17848338, 0.78957917, 0.87107951, 0.10833136, 0.29679477, 0.54090786, 0.14869442, 0.33576642, 0.027389763, 0.22509349, 0.66214209, 0.7063998, 0.41936898, 0.82480986, 0.20583359, 0.47553926], 'meta.uuid': 'TE_406259194195_002-and-MO_959249795837_003-1710527644-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.71473643 0.48288796 0.60664723] [0.01036131 0.38348844 0.99001265] [0.03598497 0.21016138 0.09719423] [0.15798708 0.81513791 0.02020288] [0.42685 0.36512987 0.34430908] [0.0486955 0.50738038 0.35120433] [0.1648466 0.31045344 0.33965335] [0.00132851 0.1579404 0.25247338] [0.98223716 0.94930555 0.33181551] [0.01979796 0.71986087 0.28690603] [0.41912491 0.88471704 0.99880094] [0.75863642 0.38772439 0.17848338] [0.78957917 0.87107951 0.10833136] [0.29679477 0.54090786 0.14869442] [0.33576642 0.02738976 0.22509349] [0.66214209 0.7063998 0.41936898] [0.82480986 0.20583359 0.47553926]] spacegroup = 2 cell = [[5.3377, 0, 0], [-1.0594123463031, 5.5430685581635, 0], [-0.25685440738835, -0.16160070908591, 8.4937807638429]] ========================================= 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 18 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 44 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 53 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 44 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 37 steps. Minimization converged after 54 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 35 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 40 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 38 steps. Minimization converged after 54 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 46 steps. Minimization converged after 34 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 53 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 38 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 33 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 54 steps. Minimization converged after 25 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 36 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 63 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 37 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 39 steps. Minimization converged after 22 steps. Minimization converged after 43 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 35 steps. Minimization converged after 25 steps. Minimization converged after 43 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 37 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 38 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 41 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 56 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 53 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 42 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 31 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 36 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 45 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 39 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 35 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 42 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 42 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 72 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 43 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 60 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 69 steps. Minimization converged after 21 steps. Minimization converged after 39 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 49 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 40 steps. Minimization converged after 21 steps. Minimization converged after 38 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 37 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 25 steps. Minimization converged after 63 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 49 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 43 steps. Minimization converged after 23 steps. Minimization converged after 37 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 41 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 59 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 50 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 35 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 19 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 48 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 45 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 40 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 42 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 29 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 35 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 28 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 25 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 25 steps. Minimization converged after 58 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 46 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 46 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 43 steps. Minimization converged after 19 steps. Minimization converged after 30 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 42 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 60 steps. Minimization converged after 32 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 71 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 43 steps. Minimization converged after 52 steps. Minimization converged after 41 steps. Minimization converged after 30 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 30 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 64 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 37 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 47 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 32 steps. Minimization converged after 60 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 53 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 40 steps. Minimization converged after 32 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 53 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 96 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 34 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 78 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 31 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 36 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 32 steps. Minimization converged after 50 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 30 steps. Minimization converged after 37 steps. Minimization converged after 22 steps. Minimization converged after 48 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 35 steps. Minimization converged after 41 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 26 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 84 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 29 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 33 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 48 steps. Minimization converged after 19 steps. Minimization converged after 34 steps. Minimization converged after 18 steps. Minimization converged after 54 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 48 steps. Minimization converged after 44 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 38 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 67 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 41 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 33 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 30 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 43 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 37 steps. Minimization converged after 45 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 42 steps. Minimization converged after 20 steps. Minimization converged after 35 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 48 steps. Minimization converged after 18 steps. Minimization converged after 44 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 37 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 51 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 37 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 28 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 38 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 74 steps. Minimization converged after 39 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 54 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 33 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 31 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 42 steps. Minimization converged after 38 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 42 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 31 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 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]: [[32.35419 20.77779 14.47479 1.42733 -4.97207 1.09965] [20.77779 39.09416 16.15519 2.52705 0.19705 2.67748] [14.47479 16.15519 40.13134 -4.68245 1.11266 -1.0686 ] [ 1.42733 2.52705 -4.68245 11.40851 -1.90457 -0.58505] [-4.97207 0.19705 1.11266 -1.90457 5.10528 0.39705] [ 1.09965 2.67748 -1.0686 -0.58505 0.39705 10.27713]] 95%% Error estimate [ASE units]: [[0.00005 0.00011 0.00019 0.00023 0.00001 0.00014] [0.00011 0.0001 0.00016 0.00008 0.00014 0.00009] [0.00019 0.00016 0.00002 0.00009 0.00005 0.00006] [0.00023 0.00008 0.00009 0.00002 0.00006 0.00005] [0.00001 0.00014 0.00005 0.00006 0.00003 0.00007] [0.00014 0.00009 0.00006 0.00005 0.00007 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[5183.71221 3328.96914 2319.1166 228.68278 -796.61388 176.18397] [3328.96914 6263.57444 2588.34634 404.87842 31.57106 428.98028] [2319.1166 2588.34634 6429.7499 -750.2117 178.26713 -171.20935] [ 228.68278 404.87842 -750.2117 1827.84429 -305.14563 -93.73521] [-796.61388 31.57106 178.26713 -305.14563 817.95564 63.61392] [ 176.18397 428.98028 -171.20935 -93.73521 63.61392 1646.57703]] 95 %% Error estimate [GPa]: [[0.00863 0.01783 0.02987 0.0364 0.00197 0.02268] [0.01783 0.01557 0.02641 0.01287 0.02307 0.01395] [0.02987 0.02641 0.00385 0.01484 0.00871 0.009 ] [0.0364 0.01287 0.01484 0.00286 0.01009 0.00762] [0.00197 0.02307 0.00871 0.01009 0.00465 0.01121] [0.02268 0.01395 0.009 0.00762 0.01121 0.00203]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 3627.44848 Unique elastic constants for space group 2 [GPa] ['c11', 'c12', 'c13', 'c14', 'c15', 'c16', 'c22', 'c23', 'c24', 'c25', 'c26', 'c33', 'c34', 'c35', 'c36', 'c44', 'c45', 'c46', 'c55', 'c56', 'c66'] [5183.7122140964875, 3328.9691425321876, 2319.1165981321765, 228.68278247327908, -796.6138759339535, 176.18396863132745, 6263.5744363410095, 2588.346344633821, 404.8784197612276, 31.571056110958903, 428.98027666108163, 6429.749903990464, -750.2116981513132, 178.26712556298955, -171.2093472440521, 1827.8442879273707, -305.1456296047932, -93.73520567195072, 817.9556440694292, 63.613915551614575, 1646.5770306610204] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.37183 Isotropic bulk modulus [GPa] = 3784.41737 Isotropic shear modulus [GPa] = 1281.64129