Model name? EAM_Dynamo_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000 Stoichiometric species (literal list of strings)? ['Re', 'W'] Prototype label? A2B_hP12_194_ah_f 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': 5.154e-10, 'parameter-names.source-value': ['c/a', 'z2', 'x3'], 'parameter-values.source-value': [1.6240978, 0.063679568, 0.83076241], 'library-prototype-label.source-value': 'AB2_hP12_194_f_ah-001', 'short-name.source-value': ['MgZn2 Hexagonal Laves'], 'meta.uuid': 'TE_255199633308_002-and-MO_234187151804_000-1711749444-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Re', 'Re', 'W'] representative atom coordinates = [[0. 0. 0. ] [0.16923759 0.33847518 0.25 ] [0.33333333 0.66666667 0.56367957]] spacegroup = 194 cell = [[5.154, 0, 0], [-2.577, 4.463494931105, 0], [0, 0, 8.3706]] ========================================= 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 2 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 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 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. 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Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. 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Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 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 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 1 steps. Minimization converged after 4 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]: [[ 3.92817 1.58415 1.4848 -0. 0. -0. ] [ 1.58415 3.92818 1.4848 -0. 0. 0. ] [ 1.4848 1.4848 3.78544 -0. 0. -0. ] [-0. -0. -0. 0.77907 -0. -0. ] [ 0. 0. 0. -0. 0.77907 0. ] [-0. 0. -0. -0. 0. 1.17201]] 95%% Error estimate [ASE units]: [[0. 0.00003 0.00001 0.00002 0. 0. ] [0.00003 0.00002 0. 0. 0.00002 0. ] [0.00001 0. 0. 0. 0.00001 0.00001] [0.00002 0. 0. 0. 0. 0. ] [0. 0.00002 0.00001 0. 0. 0. ] [0. 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]: [[629.36289 253.80837 237.89134 -0.00011 0.00013 -0.00011] [253.80837 629.3636 237.89084 -0.00002 0.00001 0.00005] [237.89134 237.89084 606.49409 -0.00003 0.00003 -0.00004] [ -0.00011 -0.00002 -0.00003 124.82044 -0.00004 -0.00067] [ 0.00013 0.00001 0.00003 -0.00004 124.82092 0.00002] [ -0.00011 0.00005 -0.00004 -0.00067 0.00002 187.77682]] 95 %% Error estimate [GPa]: [[0.0007 0.00532 0.00141 0.00312 0.00016 0.00018] [0.00532 0.00265 0.00077 0.00053 0.00362 0.00003] [0.00141 0.00077 0.0006 0.0005 0.00097 0.00086] [0.00312 0.00053 0.0005 0.00008 0.00041 0.00068] [0.00016 0.00362 0.00097 0.00041 0.00053 0.00019] [0.00018 0.00003 0.00086 0.00068 0.00019 0.00054]] Maximum deviation from material symmetry [GPa] = 0.00071 Bulk modulus [GPa] = 369.08589 Unique elastic constants for space group 194 [GPa] ['c11', 'c12', 'c13', 'c33', 'c44'] [629.3628894889875, 253.80836751477747, 237.89133841384185, 606.4940912008615, 124.82044347548481] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.45469 Isotropic bulk modulus [GPa] = 369.28192 Isotropic shear modulus [GPa] = 159.96528