Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['H', 'Mg'] 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': 3.9141e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_125038213496_002-and-MO_959249795837_003-1711747999-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Mg'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[3.9141, 0, 0], [0, 3.9141, 0], [0, 0, 3.9141]] ========================================= 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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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]: [[ 3.14153 3.44595 3.44595 0. -0. -0. ] [ 3.44595 3.14154 3.44595 -0. 0. -0. ] [ 3.44595 3.44595 3.14154 0. -0. 0. ] [ 0. -0. 0. -0.22427 -0. -0. ] [-0. 0. -0. -0. -0.22427 -0. ] [-0. -0. 0. -0. -0. -0.22427]] 95%% Error estimate [ASE units]: [[0.00004 0.00007 0.00007 0.00001 0.00001 0.00001] [0.00007 0.00004 0.00007 0.00002 0. 0. ] [0.00007 0.00007 0.00003 0.00006 0. 0. ] [0.00001 0.00002 0.00006 0. 0. 0. ] [0.00001 0. 0. 0. 0. 0. ] [0.00001 0. 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000004 R E S U L T S Elastic constants [GPa]: [[503.3293 552.10254 552.10253 0.00013 -0.00001 -0.0007 ] [552.10254 503.32939 552.10247 -0.00004 0.00024 -0.00016] [552.10253 552.10247 503.32966 0.00018 -0.00004 0.00001] [ 0.00013 -0.00004 0.00018 -35.93269 -0.00001 -0. ] [ -0.00001 0.00024 -0.00004 -0.00001 -35.93261 -0.00001] [ -0.0007 -0.00016 0.00001 -0. -0.00001 -35.93259]] 95 %% Error estimate [GPa]: [[0.00591 0.01102 0.01095 0.00095 0.00229 0.00162] [0.01102 0.00582 0.01105 0.00352 0.00022 0.00051] [0.01095 0.01105 0.00556 0.00929 0.00007 0.00037] [0.00095 0.00352 0.00929 0.00018 0.00037 0.00041] [0.00229 0.00022 0.00007 0.00037 0.00028 0.00028] [0.00162 0.00051 0.00037 0.00041 0.00028 0.00012]] Maximum deviation from material symmetry [GPa] = 0.00070 Bulk modulus [GPa] = 535.84483 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [503.32930497783275, 552.102542298065, -35.93269231790847] WARNING: Nearest isotropic state not computed.