Model name? EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_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': 6.626699999999999e-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': [1.146785, 1.2828406, 90.484, 112.4356, 79.0144, 0.95159689, 0.28363137, 0.84503448, 0.45286213, 0.59281815, 0.35216188, 0.47486061, 0.2533059, 0.35527648, 0.86046109, 0.19980006, 0.54065348, 0.36240635, 0.11100928, 0.042716656, 0.35628706, 0.76695126, 0.038786004, 0.73560045, 0.70611921, 0.25763357, 0.73457813, 0.38189922, 0.25487307, 0.18662782, 0.14256267, 0.47156774, 0.056305195, 0.26672829, 0.16230227, 0.36668554, 0.93234443, 0.30344325, 0.28515665, 0.45096611, 0.038138214, 0.84686034, 0.5230395, 0.58493643, 0.81047708, 0.034841609, 0.24930568], 'meta.uuid': 'TE_705057757994_002-and-MO_306032198193_000-1710528337-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. ] [0.95159689 0.28363137 0.84503448] [0.45286213 0.59281815 0.35216188] [0.47486061 0.2533059 0.35527648] [0.86046109 0.19980006 0.54065348] [0.36240635 0.11100928 0.04271666] [0.35628706 0.76695126 0.038786 ] [0.73560045 0.70611921 0.25763357] [0.73457813 0.38189922 0.25487307] [0.18662782 0.14256267 0.47156774] [0.0563052 0.26672829 0.16230227] [0.36668554 0.93234443 0.30344325] [0.28515665 0.45096611 0.03813821] [0.84686034 0.5230395 0.58493643] [0.81047708 0.03484161 0.24930568]] spacegroup = 2 cell = [[6.6267, 0, 0], [1.4481589870833, 7.4601418155508, 0], [-3.2443620844578, 0.55664301889563, 7.8378099118598]] ========================================= 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 2 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 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 15 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 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 13 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 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 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 11 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 15 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 9 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 7 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 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 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 2 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 9 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 8 steps. Minimization converged after 8 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 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 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 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]: [[ 2.01581 1.07369 1.10129 -0.06295 0.02989 -0.04194] [ 1.07369 2.40395 1.14422 -0.04739 -0.06092 0.03059] [ 1.10129 1.14422 1.94016 -0.02739 0.11707 -0.02458] [-0.06295 -0.04739 -0.02739 0.38545 -0.07783 -0.02434] [ 0.02989 -0.06092 0.11707 -0.07783 0.41894 -0.05614] [-0.04194 0.03059 -0.02458 -0.02434 -0.05614 0.3293 ]] 95%% Error estimate [ASE units]: [[0.00123 0.00004 0.00037 0.00026 0.00049 0.00034] [0.00004 0.00064 0.00181 0.00024 0.00037 0.0002 ] [0.00037 0.00181 0.00245 0.00011 0.00013 0.00071] [0.00026 0.00024 0.00011 0.00002 0.00046 0.00026] [0.00049 0.00037 0.00013 0.00046 0.0003 0.00066] [0.00034 0.0002 0.00071 0.00026 0.00066 0.00027]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[322.96775 172.02379 176.44664 -10.08647 4.78859 -6.7201 ] [172.02379 385.15541 183.32421 -7.59274 -9.76055 4.90036] [176.44664 183.32421 310.84793 -4.38824 18.75697 -3.93792] [-10.08647 -7.59274 -4.38824 61.75656 -12.47024 -3.8991 ] [ 4.78859 -9.76055 18.75697 -12.47024 67.12202 -8.99436] [ -6.7201 4.90036 -3.93792 -3.8991 -8.99436 52.75969]] 95 %% Error estimate [GPa]: [[0.19704 0.00611 0.05874 0.04095 0.07848 0.05429] [0.00611 0.10223 0.29042 0.03913 0.05949 0.03274] [0.05874 0.29042 0.39285 0.0173 0.02134 0.11364] [0.04095 0.03913 0.0173 0.00322 0.07408 0.04182] [0.07848 0.05949 0.02134 0.07408 0.0476 0.10547] [0.05429 0.03274 0.11364 0.04182 0.10547 0.04378]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 228.06031 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'] [322.9677490866712, 172.0237890156878, 176.44663758399392, -10.086466566806317, 4.788587586391811, -6.720104944500745, 385.1554103156985, 183.3242131789168, -7.592737678667856, -9.760551911570909, 4.900360422982271, 310.8479278564604, -4.388235785782765, 18.75696647456569, -3.9379200305844058, 61.75655625490005, -12.470240088794888, -3.8991004160058247, 67.12202053454827, -8.994364056387218, 52.75969174927877] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.67371 Isotropic bulk modulus [GPa] = 230.50587 Isotropic shear modulus [GPa] = 65.83243