Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['O', 'Si'] Prototype label? A2B_aP18_1_12a_6a 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': 3.0882e-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', 'x18', 'y18', 'z18'], 'parameter-values.source-value': [1.5494787, 1.553332, 65.8232, 106.6755, 93.0109, 0.5757079, 0.54504901, 0.19632489, 0.99114396, 0.53306501, 0.34531774, 0.42476562, 0.51990687, 0.42828402, 0.80228091, 0.78673696, 0.084539326, 0.41679604, 0.76602011, 0.9087453, 0.85796066, 0.53157378, 0.057340728, 0.2083405, 0.69776941, 0.12643791, 0.75986293, 0.3303909, 0.50226334, 0.23099585, 0.39154045, 0.23278298, 0.64658147, 0.75077468, 0.31261007, 0.83392945, 0.54663515, 0.59036017, 0.43662236, 0.95441886, 0.03662133, 0.30056327, 0.15024013, 0.61384241, 0.19014612, 0.85683306, 0.38282433, 0.65974109, 0.16836813, 0.25200752, 0.84267496, 0.82858025, 0.71884312, 0.93057039, 0.16389566, 0.91364118, 0.3910165, 0.47993494, 0.79618028], 'meta.uuid': 'TE_428819500909_002-and-MO_959249795837_003-1711747692-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.5757079 0.54504901 0.19632489] [0.99114396 0.53306501 0.34531774] [0.42476562 0.51990687 0.42828402] [0.80228091 0.78673696 0.08453933] [0.41679604 0.76602011 0.9087453 ] [0.85796066 0.53157378 0.05734073] [0.2083405 0.69776941 0.12643791] [0.75986293 0.3303909 0.50226334] [0.23099585 0.39154045 0.23278298] [0.64658147 0.75077468 0.31261007] [0.83392945 0.54663515 0.59036017] [0.43662236 0.95441886 0.03662133] [0.30056327 0.15024013 0.61384241] [0.19014612 0.85683306 0.38282433] [0.65974109 0.16836813 0.25200752] [0.84267496 0.82858025 0.71884312] [0.93057039 0.16389566 0.91364118] [0.3910165 0.47993494 0.79618028]] spacegroup = 1 cell = [[3.0882, 0, 0], [-0.25134185379203, 4.7784944577275, 0], [-1.3765035788985, 1.8949426607803, 4.1863634827419]] ========================================= 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 25 steps. Minimization converged after 32 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 34 steps. Minimization converged after 25 steps. Minimization converged after 34 steps. Minimization converged after 26 steps. Minimization converged after 52 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 52 steps. Minimization converged after 40 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 44 steps. Minimization converged after 45 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 31 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 24 steps. Minimization converged after 43 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 27 steps. Minimization converged after 32 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 34 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 40 steps. Minimization converged after 50 steps. Minimization converged after 44 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 35 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 34 steps. Minimization converged after 65 steps. Minimization converged after 26 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 29 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 25 steps. Minimization converged after 46 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 33 steps. Minimization converged after 37 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 45 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 33 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 40 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 36 steps. Minimization converged after 29 steps. Minimization converged after 38 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 43 steps. Minimization converged after 38 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 41 steps. Minimization converged after 25 steps. Minimization converged after 34 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 32 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 51 steps. Minimization converged after 26 steps. Minimization converged after 51 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 33 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 44 steps. Minimization converged after 22 steps. Minimization converged after 35 steps. Minimization converged after 23 steps. Minimization converged after 34 steps. Minimization converged after 26 steps. Minimization converged after 32 steps. Minimization converged after 44 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 31 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 36 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 34 steps. Minimization converged after 30 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 48 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 35 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 48 steps. Minimization converged after 22 steps. Minimization converged after 34 steps. Minimization converged after 39 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 37 steps. Minimization converged after 49 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 44 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 42 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 40 steps. Minimization converged after 21 steps. Minimization converged after 40 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 34 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 34 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 31 steps. Minimization converged after 63 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 30 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 24 steps. Minimization converged after 35 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 39 steps. Minimization converged after 34 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 33 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 33 steps. Minimization converged after 20 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 33 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 31 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 31 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 33 steps. Minimization converged after 20 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 46 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 32 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 47 steps. Minimization converged after 40 steps. Minimization converged after 29 steps. Minimization converged after 49 steps. Minimization converged after 21 steps. Minimization converged after 30 steps. Minimization converged after 51 steps. Minimization converged after 20 steps. Minimization converged after 33 steps. Minimization converged after 44 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 55 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 42 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 32 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 36 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 37 steps. Minimization converged after 40 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 59 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 43 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 21 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 21 steps. Minimization converged after 20 steps. Minimization converged after 37 steps. Minimization converged after 21 steps. Minimization converged after 52 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 53 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 53 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 33 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 21 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 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 31 steps. Minimization converged after 25 steps. Minimization converged after 32 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 31 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 36 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 37 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 43 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 31 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 24 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 36 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 31 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 34 steps. Minimization converged after 20 steps. Minimization converged after 29 steps. Minimization converged after 41 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 35 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 33 steps. Minimization converged after 21 steps. Minimization converged after 41 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 21 steps. Minimization converged after 35 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 37 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 37 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 42 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 38 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 39 steps. Minimization converged after 21 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 32 steps. Minimization converged after 24 steps. Minimization converged after 37 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 35 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 33 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 54 steps. Minimization converged after 35 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 41 steps. Minimization converged after 24 steps. Minimization converged after 51 steps. Minimization converged after 36 steps. Minimization converged after 45 steps. Minimization converged after 21 steps. Minimization converged after 42 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 32 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 49 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 39 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 37 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 35 steps. Minimization converged after 41 steps. Minimization converged after 34 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 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 21 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 31 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 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 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 44 steps. Minimization converged after 39 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 39 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 38 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 33 steps. Minimization converged after 37 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 48 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 41 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 48 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 49 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 41 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 43 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 35 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 37 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 39 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 35 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]: [[108.8083 45.47114 51.74525 -8.74961 6.87325 -2.82343] [ 45.47114 88.78174 38.7142 10.36713 -3.58893 -2.48416] [ 51.74525 38.7142 94.45848 -15.68238 0.81662 4.31275] [ -8.74961 10.36713 -15.68238 25.95975 0.03996 -4.55203] [ 6.87325 -3.58893 0.81662 0.03996 25.24751 -5.49514] [ -2.82343 -2.48416 4.31275 -4.55203 -5.49514 26.15575]] 95%% Error estimate [ASE units]: [[0.0017 0.00454 0.00399 0.01548 0.00276 0.00243] [0.00454 0.00462 0.00853 0.00577 0.00781 0.0044 ] [0.00399 0.00853 0.00316 0.00068 0.0168 0.0018 ] [0.01548 0.00577 0.00068 0.00559 0.00296 0.00721] [0.00276 0.00781 0.0168 0.00296 0.00449 0.00133] [0.00243 0.0044 0.0018 0.00721 0.00133 0.0013 ]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[17433.01103 7285.27982 8290.50323 -1401.84284 1101.21591 -452.36265] [ 7285.27982 14224.40225 6202.69884 1660.99787 -575.0104 -398.00617] [ 8290.50323 6202.69884 15133.91713 -2512.59478 130.83705 690.97871] [-1401.84284 1660.99787 -2512.59478 4159.20998 6.40183 -729.31537] [ 1101.21591 -575.0104 130.83705 6.40183 4045.09718 -880.41919] [ -452.36265 -398.00617 690.97871 -729.31537 -880.41919 4190.61325]] 95 %% Error estimate [GPa]: [[0.27195 0.72755 0.63918 2.48086 0.44298 0.38955] [0.72755 0.7408 1.36608 0.92396 1.25092 0.70547] [0.63918 1.36608 0.5059 0.10947 2.69156 0.28815] [2.48086 0.92396 0.10947 0.89569 0.47484 1.15552] [0.44298 1.25092 2.69156 0.47484 0.7197 0.21256] [0.38955 0.70547 0.28815 1.15552 0.21256 0.20763]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 9765.28560 Unique elastic constants for space group 1 [GPa] ['c11', 'c12', 'c13', 'c14', 'c15', 'c16', 'c22', 'c23', 'c24', 'c25', 'c26', 'c33', 'c34', 'c35', 'c36', 'c44', 'c45', 'c46', 'c55', 'c56', 'c66'] [17433.011030422203, 7285.2798157007155, 8290.503233282929, -1401.8428423233597, 1101.2159104854345, -452.3626540153339, 14224.402253632714, 6202.69884380009, 1660.9978739038618, -575.010397382196, -398.00617273119207, 15133.917127156195, -2512.594783842475, 130.8370528176218, 690.9787109003823, 4159.2099839077455, 6.401834158140653, -729.315368830973, 4045.097183871228, -880.4191936876788, 4190.613251410871] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.97886 Isotropic bulk modulus [GPa] = 9949.81626 Isotropic shear modulus [GPa] = 3781.58985