Model name? MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_002 Stoichiometric species (literal list of strings)? ['Cr', 'Ni'] 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': 6.7832e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_030903509663_002-and-MO_880803040302_002-1711748446-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.7832, 0, 0], [0, 6.7832, 0], [0, 0, 6.7832]] ========================================= 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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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]: [[ 1.24715 0.85047 0.85048 0. -0. -0. ] [ 0.85047 1.24715 0.85048 -0. -0. 0. ] [ 0.85048 0.85048 1.24714 0. 0. -0. ] [ 0. -0. 0. 0.5179 -0. 0. ] [-0. -0. 0. -0. 0.51477 -0. ] [-0. 0. -0. 0. -0. 0.51477]] 95%% Error estimate [ASE units]: [[0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0.00001 0. 0. 0. ] [0. 0. 0. 0.00029 0. 0. ] [0. 0. 0. 0. 0.00032 0. ] [0. 0. 0. 0. 0. 0.00032]] Maximum deviation from material symmetry [ASE units]: 0.003127 R E S U L T S Elastic constants [GPa]: [[199.8152 136.26104 136.26126 0.00011 -0.00002 -0.00006] [136.26104 199.81524 136.26125 -0.00001 -0.00004 0. ] [136.26126 136.26125 199.81397 0.00001 0.00013 -0. ] [ 0.00011 -0.00001 0.00001 82.97643 -0.00001 0.00002] [ -0.00002 -0.00004 0.00013 -0.00001 82.47538 -0.00003] [ -0.00006 0. -0. 0.00002 -0.00003 82.47538]] 95 %% Error estimate [GPa]: [[0.00006 0.00068 0.00072 0.00011 0.00008 0.00006] [0.00068 0.00004 0.00015 0.00011 0.00001 0.00019] [0.00072 0.00015 0.00129 0.00028 0.00015 0.0004 ] [0.00011 0.00011 0.00028 0.0458 0.0002 0.00008] [0.00008 0.00001 0.00015 0.0002 0.05178 0.00001] [0.00006 0.00019 0.0004 0.00008 0.00001 0.05175]] Maximum deviation from material symmetry [GPa] = 0.50105 Bulk modulus [GPa] = 157.44572 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [199.81519569334088, 136.26103875987047, 82.97642812045216] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.04702 Isotropic bulk modulus [GPa] = 157.44572 Isotropic shear modulus [GPa] = 56.38516