Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['O', 'Ti'] Prototype label? A11B6_aP34_2_11i_6i Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Query result (literal list of dicts)? [{'instance-id': 2, 'a.si-value': 6.772800000000001e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'], 'parameter-values.source-value': [1.0454022, 0.92564375, 100.6019, 103.2036, 78.9825, 0.040777842, 0.59060125, 0.43944042, 0.9196544, 0.89264982, 0.57158009, 0.0080642821, 0.72059995, 0.62185031, 0.57603483, 0.74792939, 0.029270305, 0.73452448, 0.87909146, 0.45173262, 0.89207448, 0.59009862, 0.53238264, 0.81124914, 0.76929531, 0.6063007, 0.080141136, 0.54010853, 0.63639845, 0.89957484, 0.60311757, 0.25495545, 0.55083627, 0.56209786, 0.97693195, 0.88837393, 0.73479449, 0.42866609, 0.57123013, 0.97166511, 0.75481852, 0.87215115, 0.89738248, 0.1667908, 0.23072736, 0.71722965, 0.93555106, 0.23022619, 0.80358631, 0.47901048, 0.81467861, 0.57235265, 0.83316979, 0.59429, 0.60906522, 0.33915367], 'meta.uuid': 'TE_755943089861_002-and-MO_959249795837_003-1710527618-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.04077784 0.59060125 0.43944042] [0.9196544 0.89264982 0.57158009] [0.00806428 0.72059995 0.62185031] [0.57603483 0.74792939 0.0292703 ] [0.73452448 0.87909146 0.45173262] [0.89207448 0.59009862 0.53238264] [0.81124914 0.76929531 0.6063007 ] [0.08014114 0.54010853 0.63639845] [0.89957484 0.60311757 0.25495545] [0.55083627 0.56209786 0.97693195] [0.88837393 0.73479449 0.42866609] [0.57123013 0.97166511 0.75481852] [0.87215115 0.89738248 0.1667908 ] [0.23072736 0.71722965 0.93555106] [0.23022619 0.80358631 0.47901048] [0.81467861 0.57235265 0.83316979] [0.59429 0.60906522 0.33915367]] spacegroup = 2 cell = [[6.7728, 0, 0], [1.35310768927, 6.9498019879158, 0], [-1.4319607701107, -0.89629151429896, 6.0373022546713]] ========================================= 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 20 steps. Minimization converged after 38 steps. Minimization converged after 57 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 34 steps. Minimization converged after 42 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 35 steps. Minimization converged after 40 steps. Minimization converged after 36 steps. Minimization converged after 33 steps. Minimization converged after 40 steps. Minimization converged after 35 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 45 steps. Minimization converged after 38 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 63 steps. Minimization converged after 36 steps. Minimization converged after 41 steps. Minimization converged after 52 steps. Minimization converged after 34 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 55 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 52 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 65 steps. Minimization converged after 33 steps. Minimization converged after 37 steps. Minimization converged after 39 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 38 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 48 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 34 steps. Minimization converged after 43 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 35 steps. Minimization converged after 54 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 43 steps. Minimization converged after 34 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 40 steps. Minimization converged after 32 steps. Minimization converged after 59 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 39 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 37 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 39 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 39 steps. Minimization converged after 32 steps. Minimization converged after 43 steps. Minimization converged after 36 steps. Minimization converged after 38 steps. Minimization converged after 51 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 36 steps. Minimization converged after 38 steps. Minimization converged after 32 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 54 steps. Minimization converged after 42 steps. Minimization converged after 35 steps. Minimization converged after 44 steps. Minimization converged after 40 steps. Minimization converged after 69 steps. Minimization converged after 48 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 95 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 43 steps. Minimization converged after 39 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 27 steps. Minimization converged after 44 steps. Minimization converged after 38 steps. Minimization converged after 31 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 40 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 35 steps. Minimization converged after 57 steps. Minimization converged after 60 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 50 steps. Minimization converged after 63 steps. Minimization converged after 34 steps. Minimization converged after 43 steps. Minimization converged after 48 steps. Minimization converged after 46 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 52 steps. Minimization converged after 62 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 48 steps. Minimization converged after 75 steps. Minimization converged after 32 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 74 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 30 steps. Minimization converged after 42 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 55 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 39 steps. Minimization converged after 45 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 59 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 43 steps. Minimization converged after 57 steps. Minimization converged after 29 steps. Minimization converged after 59 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 98 steps. Minimization converged after 29 steps. Minimization converged after 37 steps. Minimization converged after 70 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 37 steps. Minimization converged after 57 steps. Minimization converged after 32 steps. Minimization converged after 72 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 38 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 49 steps. Minimization converged after 29 steps. Minimization converged after 68 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 44 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 38 steps. Minimization converged after 33 steps. Minimization converged after 46 steps. Minimization converged after 50 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 67 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 27 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 42 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 36 steps. Minimization converged after 52 steps. Minimization converged after 42 steps. Minimization converged after 38 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 74 steps. Minimization converged after 28 steps. Minimization converged after 48 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 69 steps. Minimization converged after 67 steps. Minimization converged after 25 steps. Minimization converged after 37 steps. Minimization converged after 52 steps. Minimization converged after 42 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 38 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 29 steps. Minimization converged after 55 steps. Minimization converged after 51 steps. Minimization converged after 37 steps. Minimization converged after 42 steps. Minimization converged after 38 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 51 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 40 steps. Minimization converged after 59 steps. Minimization converged after 29 steps. Minimization converged after 58 steps. Minimization converged after 42 steps. Minimization converged after 52 steps. Minimization converged after 30 steps. Minimization converged after 54 steps. Minimization converged after 29 steps. Minimization converged after 44 steps. Minimization converged after 28 steps. Minimization converged after 57 steps. Minimization converged after 51 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 45 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 164 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 36 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 36 steps. Minimization converged after 31 steps. Minimization converged after 44 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 38 steps. Minimization converged after 51 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 22 steps. Minimization converged after 42 steps. Minimization converged after 37 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 32 steps. Minimization converged after 38 steps. Minimization converged after 21 steps. Minimization converged after 54 steps. Minimization converged after 39 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 61 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 28 steps. Minimization converged after 70 steps. Minimization converged after 26 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 29 steps. Minimization converged after 35 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 35 steps. Minimization converged after 46 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 48 steps. Minimization converged after 46 steps. Minimization converged after 34 steps. Minimization converged after 56 steps. Minimization converged after 49 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 50 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 23 steps. Minimization converged after 40 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 57 steps. Minimization converged after 29 steps. Minimization converged after 68 steps. Minimization converged after 55 steps. Minimization converged after 61 steps. Minimization converged after 48 steps. Minimization converged after 37 steps. Minimization converged after 31 steps. Minimization converged after 51 steps. Minimization converged after 31 steps. Minimization converged after 50 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 65 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 32 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 79 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 50 steps. Minimization converged after 26 steps. Minimization converged after 33 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 58 steps. Minimization converged after 66 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 37 steps. Minimization converged after 61 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 99 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 35 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 40 steps. Minimization converged after 56 steps. Minimization converged after 38 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 40 steps. Minimization converged after 32 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 42 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 32 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 41 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 41 steps. Minimization converged after 48 steps. Minimization converged after 26 steps. Minimization converged after 71 steps. Minimization converged after 21 steps. Minimization converged after 63 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 57 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 55 steps. Minimization converged after 35 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 49 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 21 steps. Minimization converged after 39 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 26 steps. Minimization converged after 41 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 20 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 35 steps. Minimization converged after 43 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 49 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 35 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 41 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 38 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 42 steps. Minimization converged after 22 steps. Minimization converged after 58 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 52 steps. Minimization converged after 50 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 58 steps. Minimization converged after 77 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 41 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 41 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 43 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 51 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 19 steps. Minimization converged after 63 steps. Minimization converged after 20 steps. Minimization converged after 30 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 99 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 37 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 68 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 51 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 42 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 49 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 58 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 69 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 65 steps. Minimization converged after 21 steps. Minimization converged after 50 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 42 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 38 steps. Minimization converged after 51 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 32 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 67 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 36 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 20 steps. Minimization converged after 64 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 42 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 45 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 45 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 66 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 42 steps. Minimization converged after 34 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 51 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 49 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 36 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 53 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 45 steps. Minimization converged after 40 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 31 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 59 steps. Minimization converged after 20 steps. Minimization converged after 69 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 48 steps. Minimization converged after 21 steps. Minimization converged after 43 steps. Minimization converged after 20 steps. Minimization converged after 65 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 54 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 33 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Raw elastic constants [ASE units]: [[16.03452 8.01472 9.78922 1.7531 0.10509 -1.00712] [ 8.01472 18.2999 5.80525 -0.31621 -2.05718 -1.53058] [ 9.78922 5.80525 10.89462 0.37996 1.61181 -0.58149] [ 1.7531 -0.31621 0.37996 6.04605 0.04081 -0.40751] [ 0.10509 -2.05718 1.61181 0.04081 3.7335 1.40699] [-1.00712 -1.53058 -0.58149 -0.40751 1.40699 3.08465]] 95%% Error estimate [ASE units]: [[0.00018 0.00036 0.00028 0.00014 0.00007 0.00005] [0.00036 0.00003 0.00008 0.00001 0.00012 0.00006] [0.00028 0.00008 0.00004 0.00002 0.00005 0.00002] [0.00014 0.00001 0.00002 0.00002 0.00009 0. ] [0.00007 0.00012 0.00005 0.00009 0.00004 0.00001] [0.00005 0.00006 0.00002 0. 0.00001 0.00003]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[2569.01395 1284.0999 1568.40574 280.87752 16.83776 -161.35788] [1284.0999 2931.96755 930.10298 -50.66253 -329.59696 -245.22523] [1568.40574 930.10298 1745.51043 60.87631 258.24014 -93.16514] [ 280.87752 -50.66253 60.87631 968.68382 6.53841 -65.29063] [ 16.83776 -329.59696 258.24014 6.53841 598.17213 225.4248 ] [-161.35788 -245.22523 -93.16514 -65.29063 225.4248 494.21523]] 95 %% Error estimate [GPa]: [[0.02956 0.05767 0.04411 0.02303 0.01048 0.00806] [0.05767 0.00446 0.01227 0.00129 0.01898 0.00937] [0.04411 0.01227 0.0065 0.00368 0.00865 0.00389] [0.02303 0.00129 0.00368 0.00357 0.01413 0.00031] [0.01048 0.01898 0.00865 0.01413 0.00584 0.00199] [0.00806 0.00937 0.00389 0.00031 0.00199 0.00544]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 1419.56220 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'] [2569.0139451304913, 1284.09989730866, 1568.4057383904365, 280.87752020291674, 16.837764032958802, -161.35787880138912, 2931.9675464381025, 930.1029802468177, -50.66253012064585, -329.59695700391586, -245.22522500513492, 1745.5104280081682, 60.87631447704353, 258.2401351767234, -93.16514455791771, 968.6838188592393, 6.538405872784546, -65.29063471511952, 598.1721294321256, 225.4248029550563, 494.2152325982172] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.57313 Isotropic bulk modulus [GPa] = 1600.39754 Isotropic shear modulus [GPa] = 519.19956