Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Ce', 'O', 'Si'] Prototype label? A2B7C2_mP44_14_2e_7e_2e 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': 1.10041e-09, 'parameter-names.source-value': ['b/a', 'c/a', 'beta', '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'], 'parameter-values.source-value': [0.63946166, 1.0491908, 152.1611, 0.41951103, 0.093201851, 0.14236308, 0.039735104, 0.24901149, 0.56797446, 0.61877004, 0.46360175, 0.60448519, 0.32298609, 0.96853931, 0.35906664, 0.53309165, 0.95311063, 0.59722722, 0.52187309, 0.87791912, 0.48351752, 0.12537889, 0.93889509, 0.26428504, 0.096966276, 0.82113763, 0.32700441, 0.6733795, 0.5403306, 0.034577942, 0.34717294, 0.75019876, 0.44328895, 0.93802539, 0.5800809, 0.16411225], 'meta.uuid': 'TE_733850881175_001-and-MO_959249795837_003-1711124969-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.41951103 0.09320185 0.14236308] [0.0397351 0.24901149 0.56797446] [0.61877004 0.46360175 0.60448519] [0.32298609 0.96853931 0.35906664] [0.53309165 0.95311063 0.59722722] [0.52187309 0.87791912 0.48351752] [0.12537889 0.93889509 0.26428504] [0.09696628 0.82113763 0.32700441] [0.6733795 0.5403306 0.03457794] [0.34717294 0.75019876 0.44328895] [0.93802539 0.5800809 0.16411225]] spacegroup = 14 cell = [[11.0041, 0, 0], [0, 7.0367, 0], [-10.209183040872, 0, 5.3915529115424]] ========================================= 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 21 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 30 steps. Minimization converged after 56 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 33 steps. Minimization converged after 30 steps. Minimization converged after 35 steps. Minimization converged after 50 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 63 steps. Minimization converged after 48 steps. Minimization converged after 36 steps. Minimization converged after 28 steps. Minimization converged after 43 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 49 steps. Minimization converged after 39 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 38 steps. Minimization converged after 30 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 35 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 36 steps. Minimization converged after 40 steps. Minimization converged after 30 steps. Minimization converged after 48 steps. Minimization converged after 61 steps. Minimization converged after 40 steps. Minimization converged after 46 steps. Minimization converged after 48 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 69 steps. Minimization converged after 30 steps. Minimization converged after 39 steps. Minimization converged after 62 steps. Minimization converged after 39 steps. Minimization converged after 64 steps. Minimization converged after 34 steps. Minimization converged after 41 steps. Minimization converged after 51 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 48 steps. Minimization converged after 40 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 73 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 33 steps. Minimization converged after 28 steps. Minimization converged after 44 steps. Minimization converged after 27 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 117 steps. Minimization converged after 36 steps. Minimization converged after 86 steps. Minimization converged after 35 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 52 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 48 steps. Minimization converged after 30 steps. Minimization converged after 36 steps. Minimization converged after 32 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 58 steps. Minimization converged after 35 steps. Minimization converged after 37 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 44 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 38 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 40 steps. Minimization converged after 46 steps. Minimization converged after 36 steps. Minimization converged after 44 steps. Minimization converged after 27 steps. Minimization converged after 51 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 46 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 66 steps. Minimization converged after 76 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 40 steps. Minimization converged after 58 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 38 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 39 steps. Minimization converged after 53 steps. Minimization converged after 51 steps. Minimization converged after 36 steps. Minimization converged after 51 steps. Minimization converged after 37 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 53 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 43 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 51 steps. Minimization converged after 33 steps. Minimization converged after 27 steps. Minimization converged after 82 steps. Minimization converged after 35 steps. Minimization converged after 30 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 41 steps. Minimization converged after 57 steps. Minimization converged after 33 steps. Minimization converged after 51 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 38 steps. Minimization converged after 91 steps. Minimization converged after 38 steps. Minimization converged after 24 steps. Minimization converged after 45 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 23 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 51 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 56 steps. Minimization converged after 25 steps. Minimization converged after 38 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 45 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 37 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 44 steps. Minimization converged after 34 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 35 steps. Minimization converged after 25 steps. Minimization converged after 25 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 52 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 52 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 37 steps. Minimization converged after 45 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 48 steps. Minimization converged after 38 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 50 steps. Minimization converged after 32 steps. Minimization converged after 47 steps. Minimization converged after 30 steps. Minimization converged after 80 steps. Minimization converged after 52 steps. Minimization converged after 28 steps. Minimization converged after 37 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 41 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 39 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 42 steps. Minimization converged after 32 steps. Minimization converged after 37 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 35 steps. Minimization converged after 65 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 36 steps. Minimization converged after 27 steps. Minimization converged after 47 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 81 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 51 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 42 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 57 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 44 steps. Minimization converged after 22 steps. Minimization converged after 42 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 48 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 51 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 45 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 56 steps. Minimization converged after 34 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 54 steps. Minimization converged after 34 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 42 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 25 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 26 steps. Minimization converged after 38 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 44 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 37 steps. Minimization converged after 30 steps. Minimization converged after 149 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 38 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 57 steps. Minimization converged after 31 steps. Minimization converged after 41 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 22 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 43 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 59 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 18 steps. Minimization converged after 27 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 42 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 33 steps. Minimization converged after 17 steps. Minimization converged after 43 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 53 steps. Minimization converged after 56 steps. Minimization converged after 29 steps. Minimization converged after 49 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 44 steps. Minimization converged after 22 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 31 steps. Minimization converged after 52 steps. Minimization converged after 30 steps. Minimization converged after 40 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 68 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 30 steps. Minimization converged after 39 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 30 steps. Minimization converged after 22 steps. Minimization converged after 62 steps. Minimization converged after 36 steps. Minimization converged after 28 steps. Minimization converged after 46 steps. Minimization converged after 27 steps. Minimization converged after 66 steps. Minimization converged after 32 steps. Minimization converged after 38 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 34 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 41 steps. Minimization converged after 28 steps. Minimization converged after 52 steps. Minimization converged after 25 steps. Minimization converged after 33 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 40 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 34 steps. Minimization converged after 23 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 23 steps. Minimization converged after 34 steps. Minimization converged after 26 steps. Minimization converged after 42 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 30 steps. Minimization converged after 62 steps. Minimization converged after 25 steps. Minimization converged after 47 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 35 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 48 steps. Minimization converged after 29 steps. Minimization converged after 44 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 34 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 55 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 75 steps. Minimization converged after 49 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 52 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 60 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 37 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 52 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 59 steps. Minimization converged after 46 steps. Minimization converged after 22 steps. Minimization converged after 33 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 43 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 51 steps. Minimization converged after 41 steps. Minimization converged after 26 steps. Minimization converged after 42 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 32 steps. Minimization converged after 26 steps. Minimization converged after 63 steps. Minimization converged after 25 steps. Minimization converged after 32 steps. Minimization converged after 75 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 57 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 34 steps. Minimization converged after 47 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 66 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 41 steps. Minimization converged after 23 steps. Minimization converged after 67 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 43 steps. Minimization converged after 25 steps. Minimization converged after 31 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 59 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 39 steps. Minimization converged after 25 steps. Minimization converged after 42 steps. Minimization converged after 25 steps. Minimization converged after 32 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 58 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 62 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 50 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 46 steps. Minimization converged after 21 steps. Minimization converged after 56 steps. Minimization converged after 61 steps. Minimization converged after 23 steps. Minimization converged after 44 steps. Minimization converged after 51 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 69 steps. Minimization converged after 22 steps. Minimization converged after 54 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 66 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 96 steps. Minimization converged after 21 steps. Minimization converged after 30 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 67 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 58 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 36 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 53 steps. Minimization converged after 21 steps. Minimization converged after 51 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 39 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 48 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 57 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 43 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 65 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 57 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 58 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 45 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 103 steps. Minimization converged after 73 steps. Minimization converged after 64 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 40 steps. Minimization converged after 51 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 57 steps. Minimization converged after 24 steps. Minimization converged after 23 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 35 steps. Minimization converged after 23 steps. Minimization converged after 51 steps. Minimization converged after 24 steps. Minimization converged after 37 steps. Minimization converged after 39 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 48 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 36 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 41 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 105 steps. Minimization converged after 25 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 58 steps. Minimization converged after 35 steps. Minimization converged after 21 steps. Minimization converged after 53 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 53 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 45 steps. Minimization converged after 49 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 46 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 43 steps. Minimization converged after 25 steps. Minimization converged after 40 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 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]: [[29.10134 8.38795 13.64449 -0.00001 -1.59094 0.00001] [ 8.38795 28.40915 12.90122 -0.00002 1.8467 -0. ] [13.64449 12.90122 25.31675 -0.00003 -2.48756 -0. ] [-0.00001 -0.00002 -0.00003 6.25196 0. -3.81314] [-1.59094 1.8467 -2.48756 0. 6.52948 0. ] [ 0.00001 -0. -0. -3.81314 0. 4.44543]] 95%% Error estimate [ASE units]: [[0.00009 0.00015 0.00093 0.00004 0.00008 0.00004] [0.00015 0.00037 0.00054 0.00008 0.00002 0.00029] [0.00093 0.00054 0.00167 0.00003 0.00026 0.00004] [0.00004 0.00008 0.00003 0.00055 0.00018 0.0003 ] [0.00008 0.00002 0.00026 0.00018 0.00007 0. ] [0.00004 0.00029 0.00004 0.0003 0. 0.00003]] Maximum deviation from material symmetry [ASE units]: 0.000035 R E S U L T S Elastic constants [GPa]: [[4662.54838 1343.89818 2186.08758 -0.00136 -254.8974 0.00115] [1343.89818 4551.64747 2067.00303 -0.00346 295.8743 -0.00059] [2186.08758 2067.00303 4056.19001 -0.00556 -398.5515 -0.00027] [ -0.00136 -0.00346 -0.00556 1001.67509 0.00036 -610.9316 ] [-254.8974 295.8743 -398.5515 0.00036 1046.13809 0.00024] [ 0.00115 -0.00059 -0.00027 -610.9316 0.00024 712.23653]] 95 %% Error estimate [GPa]: [[0.01494 0.02478 0.14937 0.00618 0.01316 0.00664] [0.02478 0.05938 0.08661 0.01281 0.00382 0.04681] [0.14937 0.08661 0.26698 0.00528 0.04185 0.00613] [0.00618 0.01281 0.00528 0.08836 0.02843 0.04842] [0.01316 0.00382 0.04185 0.02843 0.01195 0.00031] [0.00664 0.04681 0.00613 0.04842 0.00031 0.00525]] Maximum deviation from material symmetry [GPa] = 0.00556 Bulk modulus [GPa] = 2704.30963 Unique elastic constants for space group 14 [GPa] ['c11', 'c12', 'c13', 'c15', 'c22', 'c23', 'c25', 'c33', 'c35', 'c44', 'c46', 'c55', 'c66'] [4662.548378146854, 1343.8981789972902, 2186.0875790662144, -254.8973984633138, 4551.647465136027, 2067.003030928804, 295.87429793357853, 4056.1900143214352, -398.55150353707774, 1001.6750862764054, -610.9315964452188, 1046.1380917324143, 712.2365305762272] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.63750 Isotropic bulk modulus [GPa] = 2713.94952 Isotropic shear modulus [GPa] = 863.62646