Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['O', 'V'] Prototype label? A15B8_aP46_2_15i_8i Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Query result (literal list of dicts)? [{'instance-id': 2, 'a.si-value': 6.718700000000001e-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', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23'], 'parameter-values.source-value': [0.7321208, 1.670591, 87.4531, 76.438, 70.2495, 0.59992075, 0.8305831, 0.3781009, 0.71293884, 0.59044344, 0.42411822, 0.69380222, 0.085214579, 0.93895724, 0.017358621, 0.62488264, 0.87320903, 0.30013945, 0.19885383, 0.50904098, 0.82523029, 0.58334235, 0.19869654, 0.11937923, 0.12980343, 0.074262628, 0.2610035, 0.45652384, 0.4629164, 0.50930886, 0.046490884, 0.30598081, 0.66502602, 0.81462845, 0.2555701, 0.58612064, 0.27594776, 0.031113923, 0.34738049, 0.28182372, 0.36481904, 0.39287064, 0.030130596, 0.41135962, 0.70860661, 0.56882785, 0.31055591, 0.42490225, 0.52651712, 0.052498975, 0.63307337, 0.77370248, 0.071104755, 0.071310051, 0.72822577, 0.058372082, 0.28530233, 0.2543647, 0.18941304, 0.7253593, 0.21821195, 0.18623307, 0.94674333, 0.76454086, 0.31907251, 0.3755221, 0.69912505, 0.30662754, 0.60897722, 0.2354802, 0.44333257, 0.035838724, 0.23442081, 0.43034037], 'meta.uuid': 'TE_834361931162_002-and-MO_959249795837_003-1710528174-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', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.59992075 0.8305831 0.3781009 ] [0.71293884 0.59044344 0.42411822] [0.69380222 0.08521458 0.93895724] [0.01735862 0.62488264 0.87320903] [0.30013945 0.19885383 0.50904098] [0.82523029 0.58334235 0.19869654] [0.11937923 0.12980343 0.07426263] [0.2610035 0.45652384 0.4629164 ] [0.50930886 0.04649088 0.30598081] [0.66502602 0.81462845 0.2555701 ] [0.58612064 0.27594776 0.03111392] [0.34738049 0.28182372 0.36481904] [0.39287064 0.0301306 0.41135962] [0.70860661 0.56882785 0.31055591] [0.42490225 0.52651712 0.05249898] [0.63307337 0.77370248 0.07110476] [0.07131005 0.72822577 0.05837208] [0.28530233 0.2543647 0.18941304] [0.7253593 0.21821195 0.18623307] [0.94674333 0.76454086 0.31907251] [0.3755221 0.69912505 0.30662754] [0.60897722 0.2354802 0.44333257] [0.03583872 0.23442081 0.43034037]] spacegroup = 2 cell = [[6.7187, 0, 0], [1.6622189445746, 4.6295361960241, 0], [2.632046081721, -0.41508040624699, 10.903334688069]] ========================================= 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 55 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 44 steps. Minimization converged after 63 steps. Minimization converged after 67 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 48 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 68 steps. Minimization converged after 65 steps. Minimization converged after 47 steps. Minimization converged after 37 steps. Minimization converged after 39 steps. Minimization converged after 37 steps. Minimization converged after 34 steps. Minimization converged after 29 steps. Minimization converged after 48 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 52 steps. Minimization converged after 34 steps. Minimization converged after 45 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 40 steps. Minimization converged after 35 steps. Minimization converged after 80 steps. Minimization converged after 41 steps. Minimization converged after 38 steps. Minimization converged after 94 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 55 steps. Minimization converged after 34 steps. Minimization converged after 54 steps. Minimization converged after 57 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 51 steps. Minimization converged after 40 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 39 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 57 steps. Minimization converged after 49 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 42 steps. Minimization converged after 33 steps. Minimization converged after 48 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 31 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 60 steps. Minimization converged after 44 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 30 steps. Minimization converged after 36 steps. Minimization converged after 100 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 74 steps. Minimization converged after 34 steps. Minimization converged after 27 steps. Minimization converged after 42 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 41 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 71 steps. Minimization converged after 43 steps. Minimization converged after 50 steps. Minimization converged after 44 steps. Minimization converged after 32 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 83 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 61 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 44 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 59 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 33 steps. Minimization converged after 47 steps. Minimization converged after 72 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 47 steps. Minimization converged after 38 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 43 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 45 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 71 steps. Minimization converged after 35 steps. Minimization converged after 91 steps. Minimization converged after 51 steps. Minimization converged after 36 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 40 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 32 steps. Minimization converged after 35 steps. Minimization converged after 95 steps. Minimization converged after 75 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 32 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 36 steps. Minimization converged after 31 steps. Minimization converged after 51 steps. Minimization converged after 58 steps. Minimization converged after 69 steps. Minimization converged after 35 steps. Minimization converged after 61 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 40 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 61 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 38 steps. Minimization converged after 75 steps. Minimization converged after 36 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 79 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 45 steps. Minimization converged after 34 steps. Minimization converged after 29 steps. Minimization converged after 63 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 78 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 38 steps. Minimization converged after 73 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 28 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 114 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 50 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 40 steps. Minimization converged after 31 steps. Minimization converged after 98 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 104 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 37 steps. Minimization converged after 41 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 37 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 50 steps. Minimization converged after 73 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 86 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 49 steps. Minimization converged after 39 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 30 steps. Minimization converged after 38 steps. Minimization converged after 55 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 24 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 61 steps. Minimization converged after 32 steps. Minimization converged after 67 steps. Minimization converged after 28 steps. Minimization converged after 43 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 35 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 95 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 53 steps. Minimization converged after 34 steps. Minimization converged after 83 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 34 steps. Minimization converged after 27 steps. Minimization converged after 58 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 41 steps. Minimization converged after 37 steps. Minimization converged after 29 steps. Minimization converged after 49 steps. Minimization converged after 85 steps. Minimization converged after 62 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 49 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 33 steps. Minimization converged after 59 steps. Minimization converged after 52 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 48 steps. Minimization converged after 34 steps. Minimization converged after 42 steps. Minimization converged after 58 steps. Minimization converged after 32 steps. Minimization converged after 28 steps. Minimization converged after 49 steps. Minimization converged after 70 steps. Minimization converged after 42 steps. Minimization converged after 55 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 44 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 62 steps. Minimization converged after 27 steps. Minimization converged after 46 steps. Minimization converged after 72 steps. Minimization converged after 46 steps. Minimization converged after 88 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 34 steps. Minimization converged after 29 steps. Minimization converged after 69 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 59 steps. Minimization converged after 44 steps. Minimization converged after 25 steps. Minimization converged after 47 steps. Minimization converged after 26 steps. Minimization converged after 38 steps. Minimization converged after 33 steps. Minimization converged after 40 steps. Minimization converged after 32 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 43 steps. Minimization converged after 34 steps. Minimization converged after 27 steps. Minimization converged after 34 steps. Minimization converged after 31 steps. Minimization converged after 25 steps. Minimization converged after 61 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 54 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 39 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 42 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 34 steps. Minimization converged after 27 steps. Minimization converged after 45 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 32 steps. Minimization converged after 51 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 51 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 54 steps. Minimization converged after 64 steps. Minimization converged after 25 steps. Minimization converged after 95 steps. Minimization converged after 51 steps. Minimization converged after 27 steps. Minimization converged after 32 steps. Minimization converged after 39 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 60 steps. Minimization converged after 24 steps. Minimization converged after 70 steps. Minimization converged after 50 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 33 steps. Minimization converged after 48 steps. Minimization converged after 25 steps. Minimization converged after 36 steps. Minimization converged after 24 steps. Minimization converged after 44 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 33 steps. Minimization converged after 24 steps. Minimization converged after 51 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 48 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 87 steps. Minimization converged after 82 steps. Minimization converged after 63 steps. Minimization converged after 38 steps. Minimization converged after 31 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 27 steps. Minimization converged after 32 steps. Minimization converged after 25 steps. Minimization converged after 32 steps. Minimization converged after 54 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 39 steps. Minimization converged after 33 steps. Minimization converged after 67 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 165 steps. Minimization converged after 36 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 87 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 60 steps. Minimization converged after 26 steps. Minimization converged after 79 steps. Minimization converged after 48 steps. Minimization converged after 57 steps. Minimization converged after 24 steps. Minimization converged after 59 steps. Minimization converged after 69 steps. Minimization converged after 26 steps. Minimization converged after 36 steps. Minimization converged after 33 steps. Minimization converged after 39 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 45 steps. Minimization converged after 32 steps. Minimization converged after 52 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 53 steps. Minimization converged after 96 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 55 steps. Minimization converged after 35 steps. Minimization converged after 26 steps. Minimization converged after 75 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 162 steps. Minimization converged after 25 steps. Minimization converged after 42 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 77 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 53 steps. Minimization converged after 76 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 32 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 47 steps. Minimization converged after 24 steps. Minimization converged after 44 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 42 steps. Minimization converged after 26 steps. Minimization converged after 36 steps. Minimization converged after 43 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 47 steps. Minimization converged after 66 steps. Minimization converged after 73 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 57 steps. Minimization converged after 54 steps. Minimization converged after 79 steps. Minimization converged after 35 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 54 steps. Minimization converged after 90 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 46 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 62 steps. Minimization converged after 44 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 23 steps. Minimization converged after 39 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 41 steps. Minimization converged after 44 steps. Minimization converged after 26 steps. Minimization converged after 45 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 47 steps. Minimization converged after 27 steps. Minimization converged after 79 steps. Minimization converged after 37 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 58 steps. Minimization converged after 95 steps. Minimization converged after 57 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 73 steps. Minimization converged after 42 steps. Minimization converged after 27 steps. Minimization converged after 53 steps. Minimization converged after 25 steps. Minimization converged after 31 steps. Minimization converged after 74 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 26 steps. Minimization converged after 54 steps. Minimization converged after 58 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 43 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 58 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 71 steps. Minimization converged after 49 steps. Minimization converged after 34 steps. Minimization converged after 24 steps. Minimization converged after 66 steps. Minimization converged after 30 steps. Minimization converged after 25 steps. Minimization converged after 32 steps. Minimization converged after 42 steps. Minimization converged after 24 steps. Minimization converged after 48 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 64 steps. Minimization converged after 24 steps. Minimization converged after 62 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 64 steps. Minimization converged after 78 steps. Minimization converged after 24 steps. Minimization converged after 33 steps. Minimization converged after 26 steps. Minimization converged after 53 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 39 steps. Minimization converged after 50 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 36 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 38 steps. Minimization converged after 77 steps. Minimization converged after 47 steps. Minimization converged after 52 steps. Minimization converged after 24 steps. Minimization converged after 71 steps. Minimization converged after 150 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 37 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 55 steps. Minimization converged after 24 steps. Minimization converged after 49 steps. Minimization converged after 53 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 51 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 47 steps. Minimization converged after 32 steps. Minimization converged after 61 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 53 steps. Minimization converged after 24 steps. Minimization converged after 55 steps. Minimization converged after 43 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 65 steps. Minimization converged after 23 steps. Minimization converged after 47 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 57 steps. Minimization converged after 64 steps. Minimization converged after 31 steps. Minimization converged after 49 steps. Minimization converged after 38 steps. Minimization converged after 60 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 46 steps. Minimization converged after 71 steps. Minimization converged after 25 steps. Minimization converged after 31 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 64 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 39 steps. Minimization converged after 25 steps. Minimization converged after 47 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 34 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 35 steps. Minimization converged after 25 steps. Minimization converged after 65 steps. Minimization converged after 50 steps. Minimization converged after 41 steps. Minimization converged after 24 steps. Minimization converged after 118 steps. Minimization converged after 58 steps. Minimization converged after 35 steps. Minimization converged after 127 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 41 steps. Minimization converged after 33 steps. Minimization converged after 55 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 52 steps. Minimization converged after 24 steps. Minimization converged after 43 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 47 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 25 steps. Minimization converged after 44 steps. Minimization converged after 24 steps. Minimization converged after 42 steps. Minimization converged after 24 steps. Minimization converged after 55 steps. Minimization converged after 60 steps. Minimization converged after 32 steps. Minimization converged after 26 steps. Minimization converged after 61 steps. Minimization converged after 111 steps. Minimization converged after 48 steps. Minimization converged after 40 steps. Minimization converged after 35 steps. Minimization converged after 53 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 72 steps. Minimization converged after 54 steps. Minimization converged after 24 steps. Minimization converged after 42 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 81 steps. Minimization converged after 49 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 31 steps. Minimization converged after 62 steps. Minimization converged after 35 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 63 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 57 steps. Minimization converged after 38 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 33 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 58 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 23 steps. Minimization converged after 73 steps. Minimization converged after 55 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 43 steps. Minimization converged after 24 steps. Minimization converged after 75 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 52 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 55 steps. Minimization converged after 34 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 79 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 48 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 53 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 91 steps. Minimization converged after 63 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 52 steps. Minimization converged after 50 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 140 steps. Minimization converged after 24 steps. Minimization converged after 44 steps. Minimization converged after 26 steps. Minimization converged after 40 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 79 steps. Minimization converged after 24 steps. Minimization converged after 63 steps. Minimization converged after 32 steps. Minimization converged after 26 steps. Minimization converged after 63 steps. Minimization converged after 51 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 67 steps. Minimization converged after 30 steps. Minimization converged after 24 steps. Minimization converged after 39 steps. Minimization converged after 35 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 44 steps. Minimization converged after 42 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 34 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 80 steps. Minimization converged after 66 steps. Minimization converged after 56 steps. Minimization converged after 54 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 45 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 24 steps. Minimization converged after 24 steps. Minimization converged after 66 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 90 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 109 steps. Minimization converged after 45 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]: [[43.85001 19.53979 14.77357 0.47769 -0.42929 4.71743] [19.53979 35.66036 14.52091 3.48349 -0.972 -1.2134 ] [14.77357 14.52091 37.61993 0.67483 -0.98775 -0.0903 ] [ 0.47769 3.48349 0.67483 10.3879 -0.59971 -2.9442 ] [-0.42929 -0.972 -0.98775 -0.59971 6.0172 2.96903] [ 4.71743 -1.2134 -0.0903 -2.9442 2.96903 7.31924]] 95%% Error estimate [ASE units]: [[0.00007 0.00013 0.00006 0.00014 0.00004 0.00012] [0.00013 0.00109 0.00057 0.00041 0.00015 0.00018] [0.00006 0.00057 0.00012 0.00006 0.00003 0.00015] [0.00014 0.00041 0.00006 0.0004 0.00087 0.00025] [0.00004 0.00015 0.00003 0.00087 0.00008 0.00003] [0.00012 0.00018 0.00015 0.00025 0.00003 0.00003]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[7025.54684 3130.61974 2366.98626 76.53443 -68.77988 755.81506] [3130.61974 5713.41997 2326.50614 558.11724 -155.73228 -194.40862] [2366.98626 2326.50614 6027.37658 108.11889 -158.25446 -14.46747] [ 76.53443 558.11724 108.11889 1664.32535 -96.08378 -471.71283] [ -68.77988 -155.73228 -158.25446 -96.08378 964.06101 475.69185] [ 755.81506 -194.40862 -14.46747 -471.71283 475.69185 1172.67078]] 95 %% Error estimate [GPa]: [[0.0118 0.02035 0.00928 0.022 0.00709 0.01905] [0.02035 0.17526 0.09162 0.06504 0.0234 0.02852] [0.00928 0.09162 0.01934 0.01021 0.00422 0.02326] [0.022 0.06504 0.01021 0.06343 0.13885 0.04072] [0.00709 0.0234 0.00422 0.13885 0.01333 0.00533] [0.01905 0.02852 0.02326 0.04072 0.00533 0.00438]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 3642.93776 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'] [7025.546837592234, 3130.6197375585352, 2366.9862613911114, 76.53442956418647, -68.77987679269353, 755.8150564155044, 5713.419972121882, 2326.506138118962, 558.1172431985555, -155.73228236087812, -194.40861910991768, 6027.376578612807, 108.11888903670358, -158.25445673893725, -14.467473510541593, 1664.325348819435, -96.08377924410155, -471.7128343536266, 964.0610093571356, 475.6918453201403, 1172.6707788736994] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.32510 Isotropic bulk modulus [GPa] = 3780.46810 Isotropic shear modulus [GPa] = 1285.00924