Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Al', 'Ca'] Prototype label? A2B_cF24_227_c_b 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': 6.867200000000001e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_764053418056_001-and-MO_959249795837_003-1711748307-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.8672, 0, 0], [0, 6.8672, 0], [0, 0, 6.8672]] ========================================= 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 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. 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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]: [[ 9.89959 3.8467 3.8467 0.00001 -0. -0. ] [ 3.8467 9.89961 3.8467 0. 0.00001 0.00002] [ 3.8467 3.8467 9.8996 0. 0.00006 -0. ] [ 0.00001 0. 0. 3.84463 0. -0.00002] [-0. 0.00001 0.00006 0. 3.84463 -0.00002] [-0. 0.00002 -0. -0.00002 -0.00002 3.84463]] 95%% Error estimate [ASE units]: [[0.00005 0.00034 0.00033 0.00002 0.00008 0.00006] [0.00034 0.00006 0.00033 0.00002 0.00001 0.00002] [0.00033 0.00033 0.00006 0.00007 0.00007 0.00008] [0.00002 0.00002 0.00007 0.00001 0.00004 0.00002] [0.00008 0.00001 0.00007 0.00004 0.00001 0.00002] [0.00006 0.00002 0.00008 0.00002 0.00002 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000057 R E S U L T S Elastic constants [GPa]: [[1586.08935 616.309 616.30897 0.00199 -0.00007 -0.00056] [ 616.309 1586.09166 616.30902 0.00025 0.00193 0.00317] [ 616.30897 616.30902 1586.09107 0.00001 0.0091 -0.0001 ] [ 0.00199 0.00025 0.00001 615.97836 0.00009 -0.00241] [ -0.00007 0.00193 0.0091 0.00009 615.97784 -0.00282] [ -0.00056 0.00317 -0.0001 -0.00241 -0.00282 615.97779]] 95 %% Error estimate [GPa]: [[0.00739 0.0538 0.053 0.00273 0.01282 0.00986] [0.0538 0.00972 0.05306 0.00275 0.00227 0.00314] [0.053 0.05306 0.00914 0.01083 0.01135 0.01315] [0.00273 0.00275 0.01083 0.00236 0.00638 0.00269] [0.01282 0.00227 0.01135 0.00638 0.00202 0.00387] [0.00986 0.00314 0.01315 0.00269 0.00387 0.00199]] Maximum deviation from material symmetry [GPa] = 0.00910 Bulk modulus [GPa] = 939.56956 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [1586.0893544990458, 616.3090018086517, 615.9783572690895] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.26213 Isotropic bulk modulus [GPa] = 939.56956 Isotropic shear modulus [GPa] = 559.75337