Model name? Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 Stoichiometric species (literal list of strings)? ['O', 'Si'] Prototype label? A2B_aP12_1_8a_4a 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': 6.943600000000001e-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'], 'parameter-values.source-value': [0.75681203, 1.029538, 74.9199, 67.391, 80.1115, 0.86945538, 0.81858111, 0.35304379, 0.087339574, 0.37868039, 0.35366138, 0.59652293, 0.093325604, 0.73692536, 0.092207389, 0.17640756, 0.050793631, 0.75942479, 0.030180628, 0.026585704, 0.43282882, 0.36963438, 0.023972093, 0.093295023, 0.68844504, 0.011373839, 0.8071601, 0.45452237, 0.72764808, 0.95190822, 0.93667786, 0.10392126, 0.92007131, 0.55646818, 0.49339393, 0.18381709, 0.39856142, 0.10269403, 0.64616936, 0.23379547, 0.88205689], 'meta.uuid': 'TE_813636514567_002-and-SM_503555646986_000-1711747668-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.86945538 0.81858111 0.35304379] [0.08733957 0.37868039 0.35366138] [0.59652293 0.0933256 0.73692536] [0.09220739 0.17640756 0.05079363] [0.75942479 0.03018063 0.0265857 ] [0.43282882 0.36963438 0.02397209] [0.09329502 0.68844504 0.01137384] [0.8071601 0.45452237 0.72764808] [0.95190822 0.93667786 0.10392126] [0.92007131 0.55646818 0.49339393] [0.18381709 0.39856142 0.10269403] [0.64616936 0.23379547 0.88205689]] spacegroup = 1 cell = [[6.9436, 0, 0], [0.90244836355644, 5.1769307462158, 0], [2.7482486259595, 1.4088407969958, 6.447186114006]] ========================================= 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 16 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 39 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 39 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 20 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 31 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 30 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 36 steps. Minimization converged after 38 steps. Minimization converged after 27 steps. Minimization converged after 43 steps. Minimization converged after 42 steps. Minimization converged after 36 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 34 steps. Minimization converged after 43 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 40 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 31 steps. Minimization converged after 43 steps. Minimization converged after 44 steps. Minimization converged after 40 steps. Minimization converged after 33 steps. Minimization converged after 27 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 35 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 39 steps. Minimization converged after 34 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 35 steps. Minimization converged after 20 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 26 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 37 steps. Minimization converged after 26 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 27 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 33 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 40 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 33 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 33 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 25 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 22 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 29 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 23 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 14 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 29 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 14 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 13 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 10 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 13 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 12 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 12 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 26 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 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]: [[ 0.67601 0.33791 0.31501 0.00752 -0.07863 -0.25287] [ 0.33791 1.05783 0.29246 -0.08907 -0.01898 -0.13713] [ 0.31501 0.29246 0.73658 -0.02439 -0.13179 -0.0452 ] [ 0.00752 -0.08907 -0.02439 0.17444 -0.04845 0.00347] [-0.07863 -0.01898 -0.13179 -0.04845 0.1803 0.00938] [-0.25287 -0.13713 -0.0452 0.00347 0.00938 0.24886]] 95%% Error estimate [ASE units]: [[0.00119 0.00042 0.00014 0.00037 0.00013 0.00041] [0.00042 0.00077 0.00215 0.00017 0.00021 0.00009] [0.00014 0.00215 0.00016 0.00031 0.00013 0.00026] [0.00037 0.00017 0.00031 0.00035 0.00045 0.00006] [0.00013 0.00021 0.00013 0.00045 0.00025 0.00071] [0.00041 0.00009 0.00026 0.00006 0.00071 0.00018]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[108.3083 54.13932 50.46971 1.20524 -12.5983 -40.51364] [ 54.13932 169.48253 46.85667 -14.26986 -3.04082 -21.9699 ] [ 50.46971 46.85667 118.01274 -3.90812 -21.11581 -7.24249] [ 1.20524 -14.26986 -3.90812 27.94811 -7.76254 0.55621] [-12.5983 -3.04082 -21.11581 -7.76254 28.88647 1.50245] [-40.51364 -21.9699 -7.24249 0.55621 1.50245 39.87155]] 95 %% Error estimate [GPa]: [[0.19138 0.06693 0.02234 0.05984 0.02062 0.0653 ] [0.06693 0.1241 0.34394 0.02763 0.03322 0.01367] [0.02234 0.34394 0.02511 0.04975 0.02093 0.04114] [0.05984 0.02763 0.04975 0.05681 0.07204 0.00914] [0.02062 0.03322 0.02093 0.07204 0.03998 0.11416] [0.0653 0.01367 0.04114 0.00914 0.11416 0.02898]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 50.64043 Unique elastic constants for space group 1 [GPa] ['c11', 'c12', 'c13', 'c14', 'c15', 'c16', 'c22', 'c23', 'c24', 'c25', 'c26', 'c33', 'c34', 'c35', 'c36', 'c44', 'c45', 'c46', 'c55', 'c56', 'c66'] [108.30829677744018, 54.139318143780976, 50.46970663541048, 1.2052433023584315, -12.598302052973334, -40.513639647161604, 169.48253308764765, 46.85667411864463, -14.269863395892953, -3.04081521900406, -21.969898472716714, 118.01274258324477, -3.9081223007393446, -21.115806530783615, -7.242492329834546, 27.94810574781635, -7.762539534366515, 0.5562093394927047, 28.886467388352084, 1.502451124942488, 39.8715496526119] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.48200 Isotropic bulk modulus [GPa] = 68.99686 Isotropic shear modulus [GPa] = 29.70237