Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['O', 'Si'] Prototype label? A2B_aP12_1_8a_4a 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': 3.3116e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'alpha', 'beta', 'gamma', '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': [0.96473004, 1.294329, 88.5082, 111.1011, 93.8272, 0.24720021, 0.68096293, 0.457176, 0.62934209, 0.56105359, 0.66582648, 0.0042342498, 0.75674333, 0.79903748, 0.50438212, 0.49610202, 0.35316824, 0.96829932, 0.33847179, 0.80213716, 0.27097203, 0.56403542, 0.04278105, 0.2961362, 0.52721677, 0.75310089, 0.9177357, 0.53753464, 0.52822816, 0.21327559, 0.05773069, 0.14946513, 0.83615968, 0.034507875, 0.44440394, 0.7921638, 0.53972625, 0.098640601, 0.49108898, 0.041194707, 0.77210485], 'meta.uuid': 'TE_813636514567_002-and-MO_959249795837_003-1711747661-tr'}, {'instance-id': 4, 'a.si-value': 4.1083e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'alpha', 'beta', 'gamma', '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': [0.7843877, 0.82681401, 73.054, 103.9882, 94.7438, 0.20272768, 0.97869172, 0.92376159, 0.43529369, 0.023768935, 0.72702879, 0.68534805, 0.7230564, 0.91138078, 0.95032959, 0.21637725, 0.68997462, 0.94342017, 0.791143, 0.72591055, 0.68022814, 0.023184005, 0.56664821, 0.13312211, 0.071496813, 0.50197647, 0.3755504, 0.032796617, 0.32124968, 0.052938978, 0.63343387, 0.29853806, 0.58759048, 0.54742661, 0.45394266, 0.29993568, 0.48813465, 0.89811115, 0.75873668, 0.16907835, 0.087057626], 'meta.uuid': 'TE_813636514567_002-and-MO_959249795837_003-1711747661-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.24720021 0.68096293 0.457176 ] [0.62934209 0.56105359 0.66582648] [0.00423425 0.75674333 0.79903748] [0.50438212 0.49610202 0.35316824] [0.96829932 0.33847179 0.80213716] [0.27097203 0.56403542 0.04278105] [0.2961362 0.52721677 0.75310089] [0.9177357 0.53753464 0.52822816] [0.21327559 0.05773069 0.14946513] [0.83615968 0.03450788 0.44440394] [0.7921638 0.53972625 0.0986406 ] [0.49108898 0.04119471 0.77210485]] spacegroup = 1 cell = [[3.3116, 0, 0], [-0.21324516463125, 3.187675256321, 0], [-1.5431310920889, 0.0086079527444344, 3.9988798463792]] ========================================= 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 17 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 21 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 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 23 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 37 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 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 22 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 30 steps. Minimization converged after 22 steps. Minimization converged after 32 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 27 steps. Minimization converged after 24 steps. Minimization converged after 34 steps. Minimization converged after 23 steps. Minimization converged after 22 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 22 steps. Minimization converged after 24 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 25 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 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 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 22 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 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 31 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 31 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 14 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 35 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 29 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 31 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 36 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 33 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 30 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 35 steps. Minimization converged after 28 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 39 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 29 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 34 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 26 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 33 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 28 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 37 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 31 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 16 steps. Minimization converged after 26 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 24 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 31 steps. Minimization converged after 18 steps. Minimization converged after 39 steps. Minimization converged after 17 steps. Minimization converged after 34 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 34 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 23 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 25 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 28 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 29 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 27 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 31 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 29 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 26 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 31 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 30 steps. Minimization converged after 17 steps. Minimization converged after 28 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 27 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 28 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 33 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 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]: [[107.00315 44.71761 45.73036 4.17702 -3.51467 3.53141] [ 44.71761 98.38975 46.65919 -5.66817 3.30031 -2.77207] [ 45.73036 46.65919 105.32269 0.60455 8.22188 -0.92088] [ 4.17702 -5.66817 0.60455 20.71382 -2.14497 -1.49202] [ -3.51467 3.30031 8.22188 -2.14497 29.4639 1.48388] [ 3.53141 -2.77207 -0.92088 -1.49202 1.48388 3.51235]] 95%% Error estimate [ASE units]: [[0.00069 0.00073 0.00048 0.0001 0.00012 0.00034] [0.00073 0.00073 0.00006 0.00005 0.00021 0.00023] [0.00048 0.00006 0.00032 0.00037 0.0001 0.00001] [0.0001 0.00005 0.00037 0.00008 0.00009 0.0002 ] [0.00012 0.00021 0.0001 0.00009 0.00008 0.00009] [0.00034 0.00023 0.00001 0.0002 0.00009 0.00023]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[17143.79448 7164.55125 7326.81068 669.23186 -563.11158 565.79502] [ 7164.55125 15763.77539 7475.62683 -908.14157 528.76807 -444.13398] [ 7326.81068 7475.62683 16874.55506 96.85913 1317.29008 -147.54149] [ 669.23186 -908.14157 96.85913 3318.71991 -343.66251 -239.04756] [ -563.11158 528.76807 1317.29008 -343.66251 4720.63665 237.74309] [ 565.79502 -444.13398 -147.54149 -239.04756 237.74309 562.74037]] 95 %% Error estimate [GPa]: [[0.11082 0.11644 0.07676 0.01662 0.01848 0.05405] [0.11644 0.11668 0.00966 0.00868 0.03348 0.03642] [0.07676 0.00966 0.05111 0.05961 0.01581 0.00211] [0.01662 0.00868 0.05961 0.01233 0.01452 0.03259] [0.01848 0.03348 0.01581 0.01452 0.0132 0.0146 ] [0.05405 0.03642 0.00211 0.03259 0.0146 0.03636]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 10349.02796 Unique elastic constants for space group 1 [GPa] ['c11', 'c12', 'c13', 'c14', 'c15', 'c16', 'c22', 'c23', 'c24', 'c25', 'c26', 'c33', 'c34', 'c35', 'c36', 'c44', 'c45', 'c46', 'c55', 'c56', 'c66'] [17143.79447848021, 7164.551248920443, 7326.810682344894, 669.2318614841749, -563.1115827508596, 565.795023393591, 15763.77539391246, 7475.626834110786, -908.1415686003937, 528.768070493241, -444.13397867760307, 16874.555064364922, 96.85912877127375, 1317.2900818490498, -147.54149078485125, 3318.719910991256, -343.6625093395497, -239.04756173505555, 4720.636649776837, 237.7430889632885, 562.7403667441278] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 2.08777 Isotropic bulk modulus [GPa] = 10396.07918 Isotropic shear modulus [GPa] = 2684.54055 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.20272768 0.97869172 0.92376159] [0.43529369 0.02376894 0.72702879] [0.68534805 0.7230564 0.91138078] [0.95032959 0.21637725 0.68997462] [0.94342017 0.791143 0.72591055] [0.68022814 0.02318401 0.56664821] [0.13312211 0.07149681 0.50197647] [0.3755504 0.03279662 0.32124968] [0.05293898 0.63343387 0.29853806] [0.58759048 0.54742661 0.45394266] [0.29993568 0.48813465 0.89811115] [0.75873668 0.16907835 0.08705763]] spacegroup = 1 cell = [[4.1083, 0, 0], [-0.26650193672547, 3.2114611888861, 0], [-0.82108149062215, 0.92533226720373, 3.1635163380374]] ========================================= 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 16 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 27 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 40 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 33 steps. Minimization converged after 20 steps. Minimization converged after 38 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 33 steps. Minimization converged after 26 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 29 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 29 steps. Minimization converged after 18 steps. Minimization converged after 49 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 36 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 31 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 26 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 26 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 29 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 36 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 40 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 37 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 29 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 29 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 27 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 26 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 30 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 25 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 32 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 26 steps. Minimization converged after 14 steps. Minimization converged after 30 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 30 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 32 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 27 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 26 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 31 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 27 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 39 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 28 steps. Minimization converged after 16 steps. Minimization converged after 41 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 25 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 41 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 25 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 26 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 28 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 25 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 24 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 30 steps. Minimization converged after 15 steps. Minimization converged after 34 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 31 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 31 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 29 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 30 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 34 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 26 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 32 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 23 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 34 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 18 steps. Minimization converged after 47 steps. Minimization converged after 15 steps. Minimization converged after 28 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 28 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 42 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 30 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 33 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 34 steps. Minimization converged after 16 steps. Minimization converged after 31 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 32 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 37 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 33 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 34 steps. Minimization converged after 27 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 35 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 23 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 23 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 25 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 35 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 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]: [[100.2987 40.31201 57.77763 0.29213 -2.31019 -7.01363] [ 40.31201 108.15079 45.23717 -1.81198 6.15571 9.3031 ] [ 57.77763 45.23717 93.42826 -0.21516 -0.06156 4.56257] [ 0.29213 -1.81198 -0.21516 14.01239 7.66303 4.24199] [ -2.31019 6.15571 -0.06156 7.66303 25.41403 8.57305] [ -7.01363 9.3031 4.56257 4.24199 8.57305 11.63843]] 95%% Error estimate [ASE units]: [[0.00036 0.00013 0.00013 0.00013 0.00012 0.00013] [0.00013 0.00005 0.00019 0.00004 0.00016 0.00007] [0.00013 0.00019 0.00045 0.00033 0.00006 0.00007] [0.00013 0.00004 0.00033 0.00035 0.00012 0.00002] [0.00012 0.00016 0.00006 0.00012 0.00016 0.00003] [0.00013 0.00007 0.00007 0.00002 0.00003 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[16069.62349 6458.6966 9256.99659 46.80471 -370.13313 -1123.70683] [ 6458.6966 17327.66679 7247.79401 -290.31185 986.25416 1490.52117] [ 9256.99659 7247.79401 14968.85672 -34.47238 -9.86284 731.00424] [ 46.80471 -290.31185 -34.47238 2245.03204 1227.75242 679.64117] [ -370.13313 986.25416 -9.86284 1227.75242 4071.77707 1373.55482] [-1123.70683 1490.52117 731.00424 679.64117 1373.55482 1864.68151]] 95 %% Error estimate [GPa]: [[0.05795 0.02133 0.02114 0.02085 0.01957 0.021 ] [0.02133 0.00726 0.02972 0.00661 0.02526 0.01193] [0.02114 0.02972 0.07153 0.05219 0.00898 0.01184] [0.02085 0.00661 0.05219 0.0562 0.01904 0.00331] [0.01957 0.02526 0.00898 0.01904 0.02641 0.00548] [0.021 0.01193 0.01184 0.00331 0.00548 0.00294]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 10318.14014 Unique elastic constants for space group 1 [GPa] ['c11', 'c12', 'c13', 'c14', 'c15', 'c16', 'c22', 'c23', 'c24', 'c25', 'c26', 'c33', 'c34', 'c35', 'c36', 'c44', 'c45', 'c46', 'c55', 'c56', 'c66'] [16069.623492255878, 6458.696597715795, 9256.996592589774, 46.8047062226464, -370.1331263312247, -1123.7068284872548, 17327.66678749814, 7247.7940147604895, -290.31185228309107, 986.2541595006002, 1490.5211718455741, 14968.856724259862, -34.47238139949852, -9.86283746551536, 731.0042433040212, 2245.032044496701, 1227.7524176137722, 679.6411724639728, 4071.7770724858956, 1373.5548240874273, 1864.6815054850472] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.67217 Isotropic bulk modulus [GPa] = 10454.79002 Isotropic shear modulus [GPa] = 2615.23100