Model name? Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 Stoichiometric species (literal list of strings)? ['O', 'Si'] Prototype label? A2B_aP18_1_12a_6a Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Query result (literal list of dicts)? [{'instance-id': 2, 'a.si-value': 6.846800000000001e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'], 'parameter-values.source-value': [0.76270667, 1.000964, 96.819, 115.0748, 111.8781, 0.58819917, 0.51762143, 0.85549829, 0.91397234, 0.66501856, 0.62604151, 0.30027724, 0.15985383, 0.95538659, 0.099411278, 0.27269673, 0.56902949, 0.099780813, 0.90080121, 0.16121579, 0.76032083, 0.84937236, 0.23531122, 0.32582447, 0.86441379, 0.62621469, 0.39315848, 0.50010678, 0.36538691, 0.8517452, 0.38881374, 0.19846463, 0.57305214, 0.12897113, 0.35438034, 0.28845674, 0.65542679, 0.93319902, 0.77270972, 0.035499368, 0.75704381, 0.1974247, 0.83750574, 0.78204133, 0.5087962, 0.79621422, 0.56897145, 0.32137754, 0.40091999, 0.82789704, 0.82586456, 0.1791577, 0.35647054, 0.34417131, 0.18802249, 0.22085098, 0.83719063, 0.6603175, 0.10762973], 'meta.uuid': 'TE_428819500909_002-and-SM_887826436433_000-1711747702-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.58819917 0.51762143 0.85549829] [0.91397234 0.66501856 0.62604151] [0.30027724 0.15985383 0.95538659] [0.09941128 0.27269673 0.56902949] [0.09978081 0.90080121 0.16121579] [0.76032083 0.84937236 0.23531122] [0.32582447 0.86441379 0.62621469] [0.39315848 0.50010678 0.36538691] [0.8517452 0.38881374 0.19846463] [0.57305214 0.12897113 0.35438034] [0.28845674 0.65542679 0.93319902] [0.77270972 0.03549937 0.75704381] [0.1974247 0.83750574 0.78204133] [0.5087962 0.79621422 0.56897145] [0.32137754 0.40091999 0.82789704] [0.82586456 0.1791577 0.35647054] [0.34417131 0.18802249 0.22085098] [0.83719063 0.6603175 0.10762973]] spacegroup = 1 cell = [[6.8468, 0, 0], [-1.9459273698503, 4.8459978416491, 0], [-2.9044784023275, -2.0431838736753, 5.8616121015269]] ========================================= 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 18 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 15 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 17 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 13 steps. Minimization converged after 21 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 10 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 11 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 8 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 11 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 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 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 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 15 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 18 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 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 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]: [[ 1.79076 0.63782 0.69648 0.02751 0.01721 0.08549] [ 0.63782 1.85071 0.51814 0.08079 -0.07089 -0.2051 ] [ 0.69648 0.51814 1.79063 0.27954 0.07619 -0.08504] [ 0.02751 0.08079 0.27954 0.54488 -0.01111 -0.04048] [ 0.01721 -0.07089 0.07619 -0.01111 0.61062 0.08043] [ 0.08549 -0.2051 -0.08504 -0.04048 0.08043 0.66384]] 95%% Error estimate [ASE units]: [[0.0013 0.0008 0.00113 0.00018 0.00055 0.0002 ] [0.0008 0.00008 0.00004 0.00029 0.00011 0.00015] [0.00113 0.00004 0.00031 0.00024 0.00033 0.00017] [0.00018 0.00029 0.00024 0.00006 0.00025 0.00001] [0.00055 0.00011 0.00033 0.00025 0.00026 0.00026] [0.0002 0.00015 0.00017 0.00001 0.00026 0.0001 ]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[286.91099 102.18938 111.5888 4.40767 2.75802 13.69693] [102.18938 296.51581 83.01475 12.94441 -11.35736 -32.85993] [111.5888 83.01475 286.89039 44.78668 12.20775 -13.62514] [ 4.40767 12.94441 44.78668 87.29954 -1.77948 -6.48634] [ 2.75802 -11.35736 12.20775 -1.77948 97.83194 12.88699] [ 13.69693 -32.85993 -13.62514 -6.48634 12.88699 106.35941]] 95 %% Error estimate [GPa]: [[0.20838 0.12827 0.18162 0.02927 0.08855 0.03251] [0.12827 0.01218 0.00694 0.04644 0.01818 0.02398] [0.18162 0.00694 0.04953 0.03862 0.05352 0.02754] [0.02927 0.04644 0.03862 0.00922 0.03968 0.00178] [0.08855 0.01818 0.05352 0.03968 0.04144 0.04093] [0.03251 0.02398 0.02754 0.00178 0.04093 0.01584]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 155.71836 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'] [286.9109920315723, 102.18938450117525, 111.58880132758588, 4.407668279982971, 2.7580209572777594, 13.696928196545906, 296.5158148149979, 83.01474916424792, 12.944409620216277, -11.357360352518722, -32.85992591222539, 286.8903943602381, 44.78668346451729, 12.207745157895179, -13.625137772470602, 87.29953569125514, -1.779480954732814, -6.4863398001775865, 97.8319420630758, 12.886991607974565, 106.35940670294971] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.65393 Isotropic bulk modulus [GPa] = 160.41643 Isotropic shear modulus [GPa] = 92.80541