Model name? MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002 Stoichiometric species (literal list of strings)? ['Al', 'Pt'] Prototype label? A2B_cF12_225_c_a 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': 5.9574e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_067864423237_002-and-MO_793141037706_002-1711747957-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pt'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.9574, 0, 0], [0, 5.9574, 0], [0, 0, 5.9574]] ========================================= 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. 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Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 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 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 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]: [[ 0.4943 0.96351 0.96351 0. -0. 0. ] [ 0.96351 0.4943 0.96351 -0. -0. -0. ] [ 0.96351 0.96351 0.4943 0. -0. 0. ] [ 0. -0. 0. 0.60298 -0. 0. ] [-0. -0. -0. -0. 0.60298 -0. ] [ 0. -0. 0. 0. -0. 0.60298]] 95%% Error estimate [ASE units]: [[0. 0. 0.00001 0.00001 0. 0.00001] [0. 0. 0.00001 0. 0. 0. ] [0.00001 0.00001 0.00001 0. 0. 0.00001] [0.00001 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0.00001 0. 0.00001 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000004 R E S U L T S Elastic constants [GPa]: [[ 79.19548 154.37178 154.37178 0.00001 -0.0001 0.00004] [154.37178 79.19542 154.37179 -0.00004 -0.00002 -0. ] [154.37178 154.37179 79.19482 0.00071 -0.00001 0.00017] [ 0.00001 -0.00004 0.00071 96.60739 -0.00005 0.00038] [ -0.0001 -0.00002 -0.00001 -0.00005 96.60758 -0. ] [ 0.00004 -0. 0.00017 0.00038 -0. 96.60743]] 95 %% Error estimate [GPa]: [[0.00025 0.00045 0.00096 0.00089 0.00022 0.00096] [0.00045 0.00019 0.00097 0.00005 0.00016 0.00023] [0.00096 0.00097 0.00094 0.00036 0.00013 0.00225] [0.00089 0.00005 0.00036 0.00016 0.0001 0.00036] [0.00022 0.00016 0.00013 0.0001 0.00009 0.00003] [0.00096 0.00023 0.00225 0.00036 0.00003 0.00012]] Maximum deviation from material symmetry [GPa] = 0.00071 Bulk modulus [GPa] = 129.31294 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [79.19547741118853, 154.37178477626597, 96.60738831101773] WARNING: Nearest isotropic state not computed.