Model name? Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 Stoichiometric species (literal list of strings)? ['O', 'Si'] 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': 5.0336e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_784057173480_002-and-SM_887826436433_000-1711748201-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.0336, 0, 0], [0, 5.0336, 0], [0, 0, 5.0336]] ========================================= 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]: [[ 3.69279 -0.02592 -0.02592 -0. -0. -0. ] [-0.02592 3.69279 -0.02592 -0. 0. -0. ] [-0.02592 -0.02592 3.69279 -0. 0. 0. ] [-0. -0. -0. -1.37054 0. -0. ] [-0. 0. 0. 0. -1.37054 -0. ] [-0. -0. 0. -0. -0. -1.37054]] 95%% Error estimate [ASE units]: [[0. 0.00005 0.00004 0. 0.00002 0.00003] [0.00005 0. 0.00004 0.00001 0.00001 0.00002] [0.00004 0.00004 0.00001 0. 0. 0.00002] [0. 0.00001 0. 0.00001 0. 0. ] [0.00002 0.00001 0. 0. 0. 0. ] [0.00003 0.00002 0.00002 0. 0. 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000003 R E S U L T S Elastic constants [GPa]: [[ 591.65018 -4.15346 -4.15326 -0.00033 -0.00004 -0.00001] [ -4.15346 591.65047 -4.15342 -0.00001 0.00019 -0.00002] [ -4.15326 -4.15342 591.64995 -0.00021 0.00056 0.00003] [ -0.00033 -0.00001 -0.00021 -219.58544 0.00002 -0.00012] [ -0.00004 0.00019 0.00056 0.00002 -219.58542 -0.00001] [ -0.00001 -0.00002 0.00003 -0.00012 -0.00001 -219.58541]] 95 %% Error estimate [GPa]: [[0.00069 0.0073 0.00583 0.00045 0.0035 0.00444] [0.0073 0.00057 0.00656 0.00134 0.00126 0.00249] [0.00583 0.00656 0.00085 0.00019 0.00074 0.00294] [0.00045 0.00134 0.00019 0.00128 0.00021 0.00019] [0.0035 0.00126 0.00074 0.00021 0.00022 0.00004] [0.00444 0.00249 0.00294 0.00019 0.00004 0.00104]] Maximum deviation from material symmetry [GPa] = 0.00056 Bulk modulus [GPa] = 194.44781 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [591.6501806319737, -4.153463263883781, -219.58543559840592] WARNING: Nearest isotropic state not computed.