Model name? EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 Stoichiometric species (literal list of strings)? ['Cr', 'Fe'] 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': 6.784500000000001e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_232841123830_002-and-MO_677715648236_000-1711748394-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.7845, 0, 0], [0, 6.7845, 0], [0, 0, 6.7845]] ========================================= 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. 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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 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. 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]: [[ 1.19309 0.44502 0.44502 -0. -0. -0. ] [ 0.44502 1.19309 0.44502 -0. -0. 0. ] [ 0.44502 0.44502 1.19309 0. -0. 0. ] [-0. -0. 0. 0.33768 -0. 0. ] [-0. -0. -0. -0. 0.33768 0. ] [-0. 0. 0. 0. 0. 0.33768]] 95%% Error estimate [ASE units]: [[0.00001 0.00001 0.00001 0. 0. 0. ] [0.00001 0. 0.00001 0. 0. 0. ] [0.00001 0.00001 0. 0. 0. 0. ] [0. 0. 0. 0.00004 0.00001 0. ] [0. 0. 0. 0.00001 0.00005 0. ] [0. 0. 0. 0. 0. 0.00003]] Maximum deviation from material symmetry [ASE units]: 0.000005 R E S U L T S Elastic constants [GPa]: [[191.15457 71.30056 71.30057 -0.00006 -0.00001 -0.00002] [ 71.30056 191.15465 71.30058 -0.00001 -0.00007 0.00002] [ 71.30057 71.30058 191.15476 0.00004 -0.00001 0.00004] [ -0.00006 -0.00001 0.00004 54.10282 -0.00077 0.00001] [ -0.00001 -0.00007 -0.00001 -0.00077 54.1025 0.00001] [ -0.00002 0.00002 0.00004 0.00001 0.00001 54.10253]] 95 %% Error estimate [GPa]: [[0.00084 0.00162 0.00181 0.00069 0.00078 0.00059] [0.00162 0.00062 0.00144 0.00015 0.00042 0.0001 ] [0.00181 0.00144 0.0007 0.00019 0.00002 0.00011] [0.00069 0.00015 0.00019 0.00576 0.00086 0.00012] [0.00078 0.00042 0.00002 0.00086 0.0077 0.00001] [0.00059 0.0001 0.00011 0.00012 0.00001 0.0041 ]] Maximum deviation from material symmetry [GPa] = 0.00077 Bulk modulus [GPa] = 111.25193 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [191.15456583354742, 71.30056417729459, 54.1028245879583] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.11200 Isotropic bulk modulus [GPa] = 111.25193 Isotropic shear modulus [GPa] = 56.36119