Model name? Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 Stoichiometric species (literal list of strings)? ['O', 'Si'] Prototype label? A2B_hP72_180_4k_gik Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Query result (literal list of dicts)? [{'instance-id': 2, 'a.si-value': 1.7215e-09, 'parameter-names.source-value': ['c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'], 'parameter-values.source-value': [0.80119082, 0.37705511, 0.56447568, 0.067019452, 0.46994212, 0.72211005, 0.18009271, 0.64342913, 0.74389479, 0.93250127, 0.29831109, 0.73797044, 0.17824892, 0.74476473, 0.89951692, 0.16087834, 0.71993215, 0.78086447], 'meta.uuid': 'TE_448539547443_002-and-SM_503555646986_000-1712003608-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.59707733 0.06701945 0.05544338] [0.53666358 0.18009271 0.07722812] [0.63419018 0.93250127 0.07130377] [0.43348419 0.17824892 0.23285025] [0.62294489 0. 0. ] [0.43552432 0.87104864 0. ] [0.44094619 0.16087834 0.1141978 ]] spacegroup = 180 cell = [[17.215, 0, 0], [-8.6075, 14.908627326149, 0], [0, 0, 13.7925]] ========================================= 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 6 steps. Minimization converged after 41 steps. Minimization converged after 43 steps. Minimization converged after 17 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 16 steps. Minimization converged after 41 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 70 steps. Minimization converged after 68 steps. Minimization converged after 69 steps. Minimization converged after 69 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 69 steps. Minimization converged after 69 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 69 steps. Minimization converged after 69 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 42 steps. Minimization converged after 42 steps. Minimization converged after 42 steps. Minimization converged after 42 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 71 steps. Minimization converged after 71 steps. Minimization converged after 71 steps. Minimization converged after 71 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 71 steps. Minimization converged after 71 steps. Minimization converged after 71 steps. Minimization converged after 71 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 16 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 16 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 61 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 61 steps. Minimization converged after 63 steps. Minimization converged after 63 steps. Minimization converged after 63 steps. Minimization converged after 63 steps. Minimization converged after 42 steps. Minimization converged after 42 steps. Minimization converged after 42 steps. Minimization converged after 42 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 61 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 66 steps. Minimization converged after 62 steps. Minimization converged after 62 steps. Minimization converged after 62 steps. Minimization converged after 62 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 42 steps. Minimization converged after 42 steps. Minimization converged after 42 steps. Minimization converged after 42 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 71 steps. Minimization converged after 71 steps. Minimization converged after 71 steps. Minimization converged after 71 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 70 steps. Minimization converged after 70 steps. Minimization converged after 70 steps. Minimization converged after 70 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 13 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 14 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 56 steps. Minimization converged after 56 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 55 steps. Minimization converged after 54 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 55 steps. Minimization converged after 55 steps. Minimization converged after 56 steps. Minimization converged after 55 steps. Minimization converged after 55 steps. Minimization converged after 54 steps. Minimization converged after 55 steps. Minimization converged after 54 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 44 steps. Minimization converged after 44 steps. Minimization converged after 44 steps. Minimization converged after 44 steps. Minimization converged after 44 steps. Minimization converged after 44 steps. Minimization converged after 56 steps. Minimization converged after 56 steps. Minimization converged after 56 steps. Minimization converged after 56 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 62 steps. Minimization converged after 62 steps. Minimization converged after 63 steps. Minimization converged after 57 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 13 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 13 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 52 steps. Minimization converged after 52 steps. Minimization converged after 53 steps. Minimization converged after 53 steps. Minimization converged after 52 steps. Minimization converged after 52 steps. Minimization converged after 53 steps. Minimization converged after 53 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 52 steps. Minimization converged after 52 steps. Minimization converged after 53 steps. Minimization converged after 53 steps. Minimization converged after 52 steps. Minimization converged after 52 steps. Minimization converged after 53 steps. Minimization converged after 53 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 44 steps. Minimization converged after 44 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 10 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 10 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 51 steps. Minimization converged after 52 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 44 steps. Minimization converged after 44 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 52 steps. Minimization converged after 52 steps. Minimization converged after 52 steps. Minimization converged after 52 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 53 steps. Minimization converged after 53 steps. Minimization converged after 53 steps. Minimization converged after 53 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 9 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 9 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 50 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 8 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 9 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 44 steps. Minimization converged after 44 steps. Minimization converged after 46 steps. Minimization converged after 44 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 4 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 9 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 3 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 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 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 4 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 19 steps. Minimization converged after 19 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 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 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]: [[ 0.18379 0.16171 0.12743 -0. 0. 0. ] [ 0.16171 0.18379 0.12744 -0. 0. 0. ] [ 0.12743 0.12744 0.10022 -0. 0. -0. ] [-0. -0. -0. 0.03488 0. 0. ] [ 0. 0. 0. 0. 0.03486 0.00001] [ 0. 0. -0. 0. 0.00001 0.01106]] 95%% Error estimate [ASE units]: [[0.00018 0.00014 0.00031 0. 0. 0. ] [0.00014 0.00018 0.00016 0.00001 0. 0. ] [0.00031 0.00016 0.00018 0. 0. 0. ] [0. 0.00001 0. 0.00003 0.00001 0. ] [0. 0. 0. 0.00001 0.00004 0.00001] [0. 0. 0. 0. 0.00001 0.00008]] Maximum deviation from material symmetry [ASE units]: 0.000018 R E S U L T S Elastic constants [GPa]: [[29.44609 25.90819 20.41651 -0.00003 0.0001 0.00002] [25.90819 29.44614 20.41795 -0.00014 0.00006 0.00002] [20.41651 20.41795 16.05717 -0.00001 0.00001 -0.00002] [-0.00003 -0.00014 -0.00001 5.5887 0.00002 0.00001] [ 0.0001 0.00006 0.00001 0.00002 5.58586 0.00108] [ 0.00002 0.00002 -0.00002 0.00001 0.00108 1.77131]] 95 %% Error estimate [GPa]: [[0.02867 0.02286 0.04898 0.00007 0.00037 0.00001] [0.02286 0.02954 0.02544 0.00139 0.00009 0.00003] [0.04898 0.02544 0.02927 0.00004 0.0001 0.00001] [0.00007 0.00139 0.00004 0.00488 0.0009 0.00004] [0.00037 0.00009 0.0001 0.0009 0.006 0.00211] [0.00001 0.00003 0.00001 0.00004 0.00211 0.01291]] Maximum deviation from material symmetry [GPa] = 0.00284 Bulk modulus [GPa] = 9.50167 Unique elastic constants for space group 180 [GPa] ['c11', 'c12', 'c13', 'c33', 'c44'] [29.44609342951545, 25.908186187413804, 20.416506414193876, 16.057173230357797, 5.588699174974708] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 2.28501 Isotropic bulk modulus [GPa] = 21.85622 Isotropic shear modulus [GPa] = 2.10271