Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Na', 'O', 'Si'] Prototype label? A2B7C3_mP48_14_2e_7e_3e 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': 5.942700000000001e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'], 'parameter-values.source-value': [1.6351322, 1.5057297, 143.0823, 0.82332227, 0.5550111, 0.77337503, 0.079498392, 0.20226065, 0.94116084, 0.65273066, 0.33929925, 0.61629094, 0.65843896, 0.35726505, 0.77668912, 0.59850219, 0.099829671, 0.49755156, 0.54066446, 0.90509983, 0.71330725, 0.77790697, 0.4368264, 0.4479937, 0.52419572, 0.21263623, 0.53651855, 0.1356643, 0.020458487, 0.11416635, 0.12102168, 0.13219937, 0.24992261, 0.63966306, 0.25717365, 0.42085788, 0.47598236, 0.43266185, 0.11880376], 'meta.uuid': 'TE_947500728178_001-and-MO_959249795837_003-1711125010-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.82332227 0.5550111 0.77337503] [0.07949839 0.20226065 0.94116084] [0.65273066 0.33929925 0.61629094] [0.65843896 0.35726505 0.77668912] [0.59850219 0.09982967 0.49755156] [0.54066446 0.90509983 0.71330725] [0.77790697 0.4368264 0.4479937 ] [0.52419572 0.21263623 0.53651855] [0.1356643 0.02045849 0.11416635] [0.12102168 0.13219937 0.24992261] [0.63966306 0.25717365 0.42085788] [0.47598236 0.43266185 0.11880376]] spacegroup = 14 cell = [[5.9427, 0, 0], [0, 9.7171, 0], [-7.1539982237425, 0, 5.3748305112523]] ========================================= 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 22 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 42 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 36 steps. Minimization converged after 44 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 40 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 44 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 38 steps. Minimization converged after 36 steps. Minimization converged after 58 steps. Minimization converged after 33 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 43 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 38 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 42 steps. Minimization converged after 33 steps. Minimization converged after 37 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 43 steps. Minimization converged after 33 steps. Minimization converged after 50 steps. Minimization converged after 35 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 36 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 38 steps. Minimization converged after 35 steps. Minimization converged after 37 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 39 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 50 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 54 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 49 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 32 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 33 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 38 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 39 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 40 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 68 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 40 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 35 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 28 steps. Minimization converged after 51 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 41 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 44 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 41 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 35 steps. Minimization converged after 62 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 44 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 57 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 37 steps. Minimization converged after 26 steps. Minimization converged after 107 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 38 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 48 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 16 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 15 steps. Minimization converged after 26 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 15 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 55 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 38 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 31 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 44 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 25 steps. Minimization converged after 30 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 65 steps. Minimization converged after 14 steps. Minimization converged after 54 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 42 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 33 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 42 steps. Minimization converged after 35 steps. Minimization converged after 55 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 43 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 58 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 51 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 41 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 46 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. 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]: [[26.40857 15.29324 11.43418 0.00001 -2.09982 -0.00001] [15.29324 18.72163 9.60705 0.00001 2.35484 -0.00001] [11.43418 9.60705 27.8164 0.00001 0.98381 -0. ] [ 0.00001 0.00001 0.00001 9.37016 0. -1.96157] [-2.09982 2.35484 0.98381 0. 4.13984 -0. ] [-0.00001 -0.00001 -0. -1.96157 -0. 6.86541]] 95%% Error estimate [ASE units]: [[0.00022 0.00014 0.00014 0.00007 0.00008 0.00001] [0.00014 0.00019 0.00058 0.00003 0.00003 0.00003] [0.00014 0.00058 0.00129 0.00002 0.0003 0.00029] [0.00007 0.00003 0.00002 0.0008 0.00001 0.00013] [0.00008 0.00003 0.0003 0.00001 0.00006 0.00001] [0.00001 0.00003 0.00029 0.00013 0.00001 0.00012]] Maximum deviation from material symmetry [ASE units]: 0.000010 R E S U L T S Elastic constants [GPa]: [[4231.11973 2450.24668 1831.95817 0.00155 -336.42781 -0.00139] [2450.24668 2999.53534 1539.21908 0.00093 377.28738 -0.00083] [1831.95817 1539.21908 4456.67914 0.00085 157.62392 -0.0003 ] [ 0.00155 0.00093 0.00085 1501.26495 0.00012 -314.27788] [-336.42781 377.28738 157.62392 0.00012 663.27474 -0.00041] [ -0.00139 -0.00083 -0.0003 -314.27788 -0.00041 1099.95933]] 95 %% Error estimate [GPa]: [[0.03599 0.02176 0.02308 0.01078 0.01223 0.00222] [0.02176 0.02972 0.09236 0.00439 0.00402 0.0044 ] [0.02308 0.09236 0.20672 0.00346 0.04763 0.04568] [0.01078 0.00439 0.00346 0.12761 0.00119 0.02123] [0.01223 0.00402 0.04763 0.00119 0.01011 0.00152] [0.00222 0.0044 0.04568 0.02123 0.00152 0.02001]] Maximum deviation from material symmetry [GPa] = 0.00155 Bulk modulus [GPa] = 2369.36653 Unique elastic constants for space group 14 [GPa] ['c11', 'c12', 'c13', 'c15', 'c22', 'c23', 'c25', 'c33', 'c35', 'c44', 'c46', 'c55', 'c66'] [4231.11973190632, 2450.2466788932784, 1831.9581718228783, -336.4278089045478, 2999.5353436228106, 1539.219077757358, 377.28738247951117, 4456.679135286481, 157.62391638820264, 1501.26495222909, -314.27787939835684, 663.2747445615421, 1099.9593335205159] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.54310 Isotropic bulk modulus [GPa] = 2558.68535 Isotropic shear modulus [GPa] = 872.37709