Model name? Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 Stoichiometric species (literal list of strings)? ['Fe', 'O'] Prototype label? A2B3_oP40_33_4a_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': 5.2405e-10, 'parameter-names.source-value': ['b/a', 'c/a', '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'], 'parameter-values.source-value': [1.7365328, 1.5929969, 0.25283865, 0.3723309, 0.12822416, 0.24260139, 0.065105212, 0.3309577, 0.29830639, 0.66680972, 0.3271691, 0.25267362, 0.83994161, 0.0062122432, 0.010181898, 0.017903335, 0.97851237, 0.98106615, 0.27127956, 0.99474517, 0.1352251, 0.61813258, 0.057724426, 0.11956859, 0.47452799, 0.32586728, 0.15635866, 0.86198335, 0.23903841, 0.98568572, 0.23540133, 0.29903619], 'meta.uuid': 'TE_049130948746_002-and-MO_608695023236_000-1711124391-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.25283865 0.3723309 0.12822416] [0.24260139 0.06510521 0.3309577 ] [0.29830639 0.66680972 0.3271691 ] [0.25267362 0.83994161 0.00621224] [0.0101819 0.01790333 0.97851237] [0.98106615 0.27127956 0.99474517] [0.1352251 0.61813258 0.05772443] [0.11956859 0.47452799 0.32586728] [0.15635866 0.86198335 0.23903841] [0.98568572 0.23540133 0.29903619]] spacegroup = 33 cell = [[5.2405, 0, 0], [0, 9.1003, 0], [0, 0, 8.3481]] ========================================= 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 5 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 36 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 32 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 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 14 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 36 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 19 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 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 24 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 16 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 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 18 steps. Minimization converged after 8 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 19 steps. Minimization converged after 11 steps. Minimization converged after 19 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 5 steps. Minimization converged after 14 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 15 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 5 steps. Minimization converged after 12 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 14 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 3 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 10 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 8 steps. Minimization converged after 3 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 3 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 3 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. 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Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 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]: [[ 1.58587 0.54262 0.42564 0. -0. -0.00014] [ 0.54262 0.91177 0.50773 -0.00005 0. 0.00007] [ 0.42564 0.50773 1.05923 0. -0. -0. ] [ 0. -0.00005 0. 0.12053 -0.00017 0. ] [-0. 0. -0. -0.00017 0.07932 0. ] [-0.00014 0.00007 -0. 0. 0. 0.18476]] 95%% Error estimate [ASE units]: [[0.00439 0.00625 0.0025 0.00001 0. 0.00008] [0.00625 0.00531 0.00217 0.00009 0.00005 0.00013] [0.0025 0.00217 0.00894 0.00002 0.00069 0.00003] [0.00001 0.00009 0.00002 0.00128 0.00012 0.00002] [0. 0.00005 0.00069 0.00012 0.00089 0. ] [0.00008 0.00013 0.00003 0.00002 0. 0.00097]] Maximum deviation from material symmetry [ASE units]: 0.000169 R E S U L T S Elastic constants [GPa]: [[254.08494 86.93774 68.19465 0.00026 -0.00035 -0.02256] [ 86.93774 146.08147 81.3479 -0.00797 0.00068 0.01111] [ 68.19465 81.3479 169.70745 0.00028 -0.00011 -0.00016] [ 0.00026 -0.00797 0.00028 19.31028 -0.02707 0.00009] [ -0.00035 0.00068 -0.00011 -0.02707 12.70838 0.00004] [ -0.02256 0.01111 -0.00016 0.00009 0.00004 29.60202]] 95 %% Error estimate [GPa]: [[0.70312 1.00158 0.40036 0.00113 0.00054 0.01223] [1.00158 0.84996 0.3482 0.015 0.00721 0.02083] [0.40036 0.3482 1.43267 0.00314 0.10996 0.00538] [0.00113 0.015 0.00314 0.20477 0.0197 0.00341] [0.00054 0.00721 0.10996 0.0197 0.14287 0.0002 ] [0.01223 0.02083 0.00538 0.00341 0.0002 0.15514]] Maximum deviation from material symmetry [GPa] = 0.02707 Bulk modulus [GPa] = 111.29294 Unique elastic constants for space group 33 [GPa] ['c11', 'c12', 'c13', 'c22', 'c23', 'c33', 'c44', 'c55', 'c66'] [254.08493509780615, 86.93774034077866, 68.19465410052354, 146.08146667919493, 81.34789881253103, 169.70744661104456, 19.31027826633625, 12.708381586070692, 29.60202490005403] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.35227 Isotropic bulk modulus [GPa] = 114.26133 Isotropic shear modulus [GPa] = 28.61343