Model name? EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 Stoichiometric species (literal list of strings)? ['Ni', 'Zr'] Prototype label? A21B8_aP29_2_a10i_4i 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': 6.256000000000001e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'alpha', 'beta', 'gamma', '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'], 'parameter-values.source-value': [1.2727781, 1.3702206, 83.9867, 111.3183, 76.5301, 0.93589214, 0.28862492, 0.83769986, 0.48039232, 0.53440563, 0.3483634, 0.48809897, 0.20003427, 0.33871197, 0.8447193, 0.26088596, 0.52937528, 0.36059232, 0.10249261, 0.038235471, 0.36989926, 0.74454267, 0.043804342, 0.75572512, 0.68915436, 0.26435496, 0.72694579, 0.36781619, 0.23040296, 0.18358547, 0.087609697, 0.46836018, 0.063305211, 0.22861629, 0.1582608, 0.39165065, 0.88693943, 0.3139372, 0.26223693, 0.44340331, 0.034354614, 0.8545551, 0.57928907, 0.59914287, 0.82338633, 0.015673292, 0.24144376], 'meta.uuid': 'TE_705057757994_002-and-MO_870117231765_000-1713904351-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0. 0. 0. ] [0.93589214 0.28862492 0.83769986] [0.48039232 0.53440563 0.3483634 ] [0.48809897 0.20003427 0.33871197] [0.8447193 0.26088596 0.52937528] [0.36059232 0.10249261 0.03823547] [0.36989926 0.74454267 0.04380434] [0.75572512 0.68915436 0.26435496] [0.72694579 0.36781619 0.23040296] [0.18358547 0.0876097 0.46836018] [0.06330521 0.22861629 0.1582608 ] [0.39165065 0.88693943 0.3139372 ] [0.26223693 0.44340331 0.03435461] [0.8545551 0.57928907 0.59914287] [0.82338633 0.01567329 0.24144376]] spacegroup = 2 cell = [[6.256, 0, 0], [1.8547409790236, 7.7434709369075, 0], [-3.1163765801458, 1.6698525701569, 7.8090132420594]] ========================================= 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 4 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 17 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 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 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 21 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 21 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 20 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 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 9 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 8 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 15 steps. Minimization converged after 13 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 15 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 8 steps. Minimization converged after 7 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 15 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 16 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 8 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 3 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 10 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 3 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 3 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 8 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 4 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. 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Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 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]: [[ 1.19527 0.75228 0.79856 0.11802 0.06523 -0.09048] [ 0.75228 1.20415 0.67647 -0.00374 -0.08658 -0.0469 ] [ 0.79856 0.67647 1.26509 -0.08872 0.0009 0.10811] [ 0.11802 -0.00374 -0.08872 0.18286 0.01905 -0.00847] [ 0.06523 -0.08658 0.0009 0.01905 0.41297 0.04574] [-0.09048 -0.0469 0.10811 -0.00847 0.04574 0.28065]] 95%% Error estimate [ASE units]: [[0.00031 0.00076 0.0006 0.00065 0.00049 0.00047] [0.00076 0.0005 0.00046 0.00014 0.00117 0.00031] [0.0006 0.00046 0.00945 0.00088 0.00033 0.00036] [0.00065 0.00014 0.00088 0.00034 0.00023 0.00039] [0.00049 0.00117 0.00033 0.00023 0.00002 0.00024] [0.00047 0.00031 0.00036 0.00039 0.00024 0.00014]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[191.50374 120.52775 127.94414 18.90937 10.45096 -14.49584] [120.52775 192.92593 108.38285 -0.59996 -13.8719 -7.51366] [127.94414 108.38285 202.68932 -14.21463 0.14433 17.32057] [ 18.90937 -0.59996 -14.21463 29.29771 3.05195 -1.35659] [ 10.45096 -13.8719 0.14433 3.05195 66.16438 7.32896] [-14.49584 -7.51366 17.32057 -1.35659 7.32896 44.96547]] 95 %% Error estimate [GPa]: [[0.05014 0.12207 0.09613 0.10488 0.07859 0.07518] [0.12207 0.08057 0.07382 0.02294 0.18731 0.04932] [0.09613 0.07382 1.51378 0.14064 0.05349 0.05774] [0.10488 0.02294 0.14064 0.05497 0.03684 0.06178] [0.07859 0.18731 0.05349 0.03684 0.00282 0.03783] [0.07518 0.04932 0.05774 0.06178 0.03783 0.02187]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 144.05871 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'] [191.50373551169363, 120.52775463232507, 127.94414224026805, 18.90937444925692, 10.450958569353421, -14.495841832969267, 192.9259302829736, 108.3828535272427, -0.5999552377214782, -13.871903229911673, -7.513659621456526, 202.68931808484385, -14.214626377526818, 0.14432994854200956, 17.32057409717193, 29.297710362893014, 3.0519480190566566, -1.3565938333845202, 66.16438045346473, 7.328956225217357, 44.965465833840824] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.46611 Isotropic bulk modulus [GPa] = 144.42840 Isotropic shear modulus [GPa] = 36.39531