Model name? MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 Stoichiometric species (literal list of strings)? ['C', 'Fe'] Prototype label? A2B5_aP28_2_4i_10i 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': 4.9592e-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'], 'parameter-values.source-value': [0.98312228, 2.2722415, 96.8845, 81.5049, 90.4732, 0.096118118, 0.56985368, 0.62544642, 0.41095404, 0.032364223, 0.35230751, 0.41443871, 0.53125567, 0.85243553, 0.086446752, 0.072312552, 0.12716851, 0.3924654, 0.33199785, 0.66876577, 0.089394287, 0.77950563, 0.35349541, 0.093320146, 0.27818912, 0.85288148, 0.3877129, 0.83323111, 0.17038918, 0.30261903, 0.86108644, 0.53568928, 0.18777098, 0.3271553, 0.46544946, 0.19706704, 0.8367563, 0.96713205, 0.29966364, 0.36523449, 0.036107926, 0.25964865, 0.807377, 0.75034617, 0.25267898, 0.31154708, 0.24997034], 'meta.uuid': 'TE_438691954753_002-and-MO_856956178669_002-1711124784-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.09611812 0.56985368 0.62544642] [0.41095404 0.03236422 0.35230751] [0.41443871 0.53125567 0.85243553] [0.08644675 0.07231255 0.12716851] [0.3924654 0.33199785 0.66876577] [0.08939429 0.77950563 0.35349541] [0.09332015 0.27818912 0.85288148] [0.3877129 0.83323111 0.17038918] [0.30261903 0.86108644 0.53568928] [0.18777098 0.3271553 0.46544946] [0.19706704 0.8367563 0.96713205] [0.29966364 0.36523449 0.03610793] [0.25964865 0.807377 0.75034617] [0.25267898 0.31154708 0.24997034]] spacegroup = 2 cell = [[4.9592, 0, 0], [-0.040265799544018, 4.8753337234888, 0], [1.6646372336895, -1.3370332609693, 11.06437604157]] ========================================= 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 11 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 25 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 17 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 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 19 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 14 steps. Minimization converged after 24 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 22 steps. Minimization converged after 14 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 12 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 14 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 14 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 12 steps. Minimization converged after 23 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 23 steps. Minimization converged after 12 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 10 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 11 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 15 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 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 9 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 14 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 6 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 6 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 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 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 10 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 8 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 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 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 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 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 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 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 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]: [[ 6.2343 1.68361 1.92896 -0.27049 -0.5732 -0.07609] [ 1.68361 3.06315 1.14662 0.39731 -0.04552 -0.24911] [ 1.92896 1.14662 2.97909 0.14726 0.11283 -0.15359] [-0.27049 0.39731 0.14726 0.56967 -0.02587 -0.16149] [-0.5732 -0.04552 0.11283 -0.02587 0.94745 0.07608] [-0.07609 -0.24911 -0.15359 -0.16149 0.07608 0.86204]] 95%% Error estimate [ASE units]: [[0.0015 0.00163 0.00013 0.00069 0.00005 0.00008] [0.00163 0.00044 0.00064 0.00088 0.00048 0.00032] [0.00013 0.00064 0.00159 0.00061 0.00004 0.00004] [0.00069 0.00088 0.00061 0.00024 0.00027 0.00029] [0.00005 0.00048 0.00004 0.00027 0.00013 0.00006] [0.00008 0.00032 0.00004 0.00029 0.00006 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[998.84499 269.74485 309.05313 -43.33771 -91.83746 -12.19137] [269.74485 490.77075 183.7088 63.65601 -7.29306 -39.91249] [309.05313 183.7088 477.30253 23.59325 18.07735 -24.60716] [-43.33771 63.65601 23.59325 91.27166 -4.14407 -25.87288] [-91.83746 -7.29306 18.07735 -4.14407 151.79857 12.19001] [-12.19137 -39.91249 -24.60716 -25.87288 12.19001 138.11433]] 95 %% Error estimate [GPa]: [[0.24049 0.26077 0.02058 0.11103 0.00843 0.01269] [0.26077 0.07067 0.10244 0.14106 0.07744 0.05071] [0.02058 0.10244 0.25536 0.09808 0.00636 0.00711] [0.11103 0.14106 0.09808 0.03923 0.04352 0.04634] [0.00843 0.07744 0.00636 0.04352 0.02004 0.00892] [0.01269 0.05071 0.00711 0.04634 0.00892 0.00174]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 309.21269 Unique elastic constants for space group 2 [GPa] ['c11', 'c12', 'c13', 'c14', 'c15', 'c16', 'c22', 'c23', 'c24', 'c25', 'c26', 'c33', 'c34', 'c35', 'c36', 'c44', 'c45', 'c46', 'c55', 'c56', 'c66'] [998.8449873025125, 269.7448522753813, 309.053127393931, -43.33770737875131, -91.83745746035648, -12.191373074377957, 490.77074569420347, 183.70879897776766, 63.65600518083297, -7.293056043360903, -39.91248644276443, 477.3025256173479, 23.593249121258907, 18.0773475394678, -24.60716340877782, 91.27166359409749, -4.144068574683173, -25.872883597743407, 151.79857445729476, 12.190009745282179, 138.11432734289406] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.26028 Isotropic bulk modulus [GPa] = 361.87638 Isotropic shear modulus [GPa] = 134.92059