Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['B', 'Hf'] Prototype label? A12B_cF52_225_h_b 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': 6.9104e-10, 'parameter-names.source-value': ['y2'], 'parameter-values.source-value': [0.3326765], 'library-prototype-label.source-value': 'A12B_cF52_225_i_a-001', 'short-name.source-value': ['UB12'], 'meta.uuid': 'TE_696993967517_002-and-MO_959249795837_003-1710527801-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'Hf'] representative atom coordinates = [[0. 0.3326765 0.3326765] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[6.9104, 0, 0], [0, 6.9104, 0], [0, 0, 6.9104]] ========================================= 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 1 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 57 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 23 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 19 steps. Minimization converged after 3 steps. Minimization converged after 10 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 19 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 7 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 125 steps. Final forces: [[-4.57727099e-05 6.64546361e-02 7.04447029e-02] [ 2.02005346e-03 9.14543703e-04 1.21768297e-04] [-1.51192420e-03 -2.60898790e-03 2.27387823e-03] [ 4.48960550e-04 -6.52630211e-02 -6.87482980e-02] [-2.71498116e-02 -1.06379903e-02 -2.71426358e-02] [-3.01435801e-02 1.18092956e-02 2.12258143e-02] [ 3.03973418e-02 -1.20878589e-02 -2.33963986e-02] [ 2.46530589e-02 7.47127488e-03 2.68849276e-02] [-2.03378742e-02 -1.58049127e-02 -8.51025829e-03] [ 1.74418348e-02 -1.63927062e-02 -1.49697759e-02] [-1.81095503e-02 1.24786371e-02 1.70939682e-02] [ 1.38243027e-02 1.14513416e-02 1.23273457e-02] [ 9.51380060e-04 5.89869924e-02 6.63740210e-02] [ 1.42091031e-03 7.37395591e-03 -1.13363650e-03] [-2.26013529e-04 -1.05507264e-02 3.95973191e-04] [-3.28405060e-03 -6.08462688e-02 -6.64586816e-02] [-2.35544015e-02 -1.31722140e-02 -2.43456423e-02] [-2.14286490e-02 1.26123937e-02 1.72479989e-02] [ 2.72096067e-02 -1.26598454e-02 -2.18916241e-02] [ 2.14653897e-02 1.48336343e-02 2.21532539e-02] [-2.11518501e-02 -1.06874219e-02 -9.89666373e-03] [ 2.25177230e-02 -1.26548130e-02 -1.07536674e-02] [-1.72765418e-02 1.01744843e-02 1.32608249e-02] [ 2.43524446e-02 1.49178466e-02 9.33236632e-03] [ 5.98245916e-04 6.00422400e-02 5.49209187e-02] [ 1.35099545e-03 1.01385642e-02 -1.28291989e-02] [-1.66488210e-03 -6.13222870e-03 1.07363853e-02] [ 4.30536392e-04 -6.14962151e-02 -5.86570621e-02] [-1.30610339e-02 -1.16067272e-02 -1.10907933e-02] [-1.46243369e-02 1.23089965e-02 9.42514514e-03] [ 1.31332650e-02 -9.40000917e-03 -4.90265803e-03] [ 1.55180154e-02 1.13867923e-02 1.28326007e-02] [-2.98669051e-02 -2.15439467e-02 -1.26131215e-02] [ 2.55577981e-02 -2.03421103e-02 -1.59501791e-02] [-2.85825474e-02 2.48382923e-02 1.27611680e-02] [ 2.49819617e-02 2.18981521e-02 9.57647295e-03] [-1.10113735e-03 7.07489382e-02 6.33210229e-02] [-3.70878264e-03 -4.28531408e-03 -2.58245005e-03] [ 5.02298154e-03 3.52346640e-03 3.46342482e-03] [-7.02649103e-04 -6.92148153e-02 -6.43298808e-02] [-2.01601170e-02 -1.36564297e-02 -1.66382768e-02] [-2.38477418e-02 9.25685390e-03 1.88321070e-02] [ 2.07099241e-02 -1.07797352e-02 -1.47294529e-02] [ 2.30291533e-02 1.24743929e-02 2.01897576e-02] [-2.14638460e-02 -2.41753365e-02 -8.94907360e-03] [ 2.23214729e-02 -2.53819640e-02 -1.37749279e-02] [-2.27538627e-02 2.75032683e-02 1.35460139e-02] [ 2.60958215e-02 2.62899903e-02 5.67678379e-03] [ 5.84635071e-04 -1.17481203e-03 1.07900542e-03] [-8.68191711e-04 4.98503801e-04 -2.06080890e-04] [ 1.46909922e-03 2.32579460e-03 -3.83724313e-04] [-8.80859088e-04 -1.56871693e-04 -6.13487329e-04]] Final stress: [ 0.00168013 -0.00095659 -0.00097208 -0.00066379 0.00102644 0.00097831] Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 28 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 11 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 29 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 97 steps. Minimization converged after 41 steps. Minimization converged after 5 steps. Minimization converged after 45 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 11 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 28 steps. Minimization converged after 45 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 105 steps. Minimization converged after 94 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 66 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 30 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-1.26205643 -0.20204057 0.46732567] [-0.7255591 -0.22254876 -0.8237899 ] [-0.7424137 0.47207776 -0.2654914 ] [ 0.81117489 0.12269601 0.41533099] [ 0.69886028 -0.59829442 -0.15795585] [-0.01034521 -0.45369915 0.72227551] [ 1.36064107 -1.01774744 -0.72414122] [-0.82834008 -0.08989364 -1.26255956] [-1.3028281 0.67809532 -1.07362255] [ 0.55218315 0.59335608 -0.83261078] [-3.24019485 1.28847048 0.27771009] [-1.74217805 -0.02716669 0.08126864] [-0.35768559 -1.45913602 -0.73129865] [-0.26639266 0.24818171 1.28743728] [-0.01961992 0.90603113 0.94263103] [ 1.0806518 -0.43926824 -1.08603477] [ 3.66337629 0.46198312 0.29389668] [ 1.41325769 -1.69910271 0.31903057] [-2.4749752 -0.30562576 0.2031237 ] [-0.80264351 1.54175985 -2.55278494] [-0.07928124 0.22792881 0.83277164] [-0.16152443 -0.71995852 0.08672306] [-0.83533992 1.98516587 0.88343972] [ 0.26642711 -0.32870967 0.97844555] [ 0.45014072 0.20431697 -0.42173686] [ 0.95607469 -2.09201669 -0.31767931] [-2.65961998 0.66911294 2.29411782] [ 1.90429643 -0.167515 -0.50990154] [ 0.78533832 1.29566265 0.33688381] [ 0.50651412 -0.41858425 -1.98488292] [ 0.4505372 3.14896075 2.17441038] [-2.30077622 0.08155033 -0.97074164] [ 0.42578653 -0.78596111 -0.82890029] [ 1.2423149 0.49965557 0.35600947] [-0.90659172 1.39807604 -1.04562774] [ 0.01857773 -0.50764397 1.68739942] [ 1.66565366 0.6157455 2.02720899] [-0.16646985 1.14364232 -1.29992356] [-0.79860396 1.90342369 -1.01933194] [ 0.3129329 -0.93926355 1.12613323] [ 0.70318053 0.23937413 0.5823134 ] [ 1.0041634 -0.45106679 0.74909265] [-0.86055984 -0.63397847 0.0396453 ] [-0.00774335 0.54876127 -0.62371043] [ 0.06621312 0.83963613 1.23202238] [ 1.3096565 -1.30681387 1.09963003] [ 2.42999905 -3.29488375 0.36221143] [-0.58352157 -0.64024424 -1.06961941] [-1.1996245 -0.66772981 0.34226991] [ 0.15664149 -0.81123018 -0.93268717] [ 1.08801357 -1.01822737 -1.86662664] [-0.98771819 0.18468621 0.20090073]] Final stress: [ 2.02201231 1.98669779 1.98480891 -0.26728034 -0.04300711 0.02213739] Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 53 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 82 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 9 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 64 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 26 steps. Minimization converged after 86 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 102 steps. Final forces: [[-0.18829385 0.25425665 0.27967993] [-0.140586 0.25790994 -0.41167949] [-0.24695317 0.34246689 0.0528198 ] [-0.12696746 0.20635701 0.56979272] [ 0.17375863 0.20460714 0.87813738] [-0.09226333 -0.35623992 -0.39650889] [ 0.54825068 0.09735474 0.39940331] [ 0.5667725 -0.3845809 -0.33262655] [ 0.0056649 0.36928672 -0.07918168] [-0.25785163 0.76433255 0.06747081] [-0.04447319 -0.32595305 -0.06838472] [-0.33640052 -0.45029246 0.09104241] [ 0.33496505 -0.06350184 -0.25569792] [ 0.37159792 -0.15807317 -0.07191086] [ 0.01059268 -0.28487476 0.284383 ] [-0.01577109 -0.32210281 -0.34294925] [-0.41025508 0.10520316 0.33819537] [-0.26143399 0.26758669 -0.19984865] [-0.26068229 0.12244405 0.67634081] [-0.26507204 0.30447545 -0.75701296] [ 0.23165927 0.78448204 0.16902515] [ 0.17207356 0.72039747 0.18592437] [-0.12954824 -0.32866639 -0.29335056] [ 0.51369714 -0.20129089 -0.19160873] [ 0.01931165 -0.45218011 -0.11204414] [ 0.19695242 0.07130963 0.27261723] [ 0.03158867 -0.6259048 0.37384601] [ 0.20984143 -0.35183658 -0.21818268] [-0.42549464 0.11635186 0.23674711] [-0.36362386 0.12135706 -0.0818446 ] [-0.39550498 0.13278294 0.69734303] [-0.36378813 0.08806013 -0.79007028] [-0.19217231 0.67422673 0.23475453] [ 0.02538741 0.76538487 0.08241595] [-0.39195054 -0.69669828 -0.20397878] [ 0.04787843 -0.71379396 -0.25772882] [-0.18808136 0.17872645 0.29627822] [-0.26023067 0.05724713 -0.30188064] [-0.22952919 0.20298517 -0.51612774] [-0.23733621 0.23069762 0.02441307] [ 0.18069689 0.08085155 0.54015928] [ 0.34444609 -0.43277751 -0.87673508] [ 0.62970494 0.02558785 0.19827617] [ 0.44789086 -0.40504684 -0.35367626] [-0.17354969 0.11240407 0.11366126] [ 0.37249131 0.33758933 -0.08252906] [ 0.18000971 -0.54638614 0.1406263 ] [ 0.15815629 -0.60107739 -0.11533627] [-0.00510789 -0.31863401 -0.10450281] [-0.20693157 -0.06554174 0.10780435] [ 0.31149811 0.19627137 0.31879448] [ 0.12496636 -0.10754072 -0.21455464]] Final stress: [-0.00716435 0.00499434 0.00701438 0.0035786 0.00101437 -0.0003344 ] Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 7 steps. Minimization converged after 25 steps. Minimization converged after 50 steps. Minimization converged after 51 steps. Minimization converged after 39 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 74 steps. Minimization converged after 3 steps. Minimization converged after 103 steps. Minimization converged after 25 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 11 steps. Minimization converged after 93 steps. Minimization converged after 13 steps. Minimization converged after 78 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 35 steps. Minimization converged after 16 steps. Minimization converged after 6 steps. Minimization converged after 24 steps. Minimization converged after 15 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 32 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 101 steps. Final forces: [[ 0.0102835 0.01653618 0.01051746] [ 0.01987383 -0.01768617 -0.01260766] [-0.00742236 0.02741673 -0.00883361] [-0.01884154 -0.0284566 0.0117594 ] [ 0.01043827 -0.01366139 -0.00599865] [ 0.01878327 0.0298481 0.01308546] [-0.01961754 -0.01221023 0.00049405] [-0.01845698 -0.0036523 0.02257912] [ 0.01751247 -0.01174307 0.0079756 ] [ 0.00274566 -0.01009958 0.03043858] [-0.01393212 0.00879336 -0.02432858] [-0.00183802 -0.02681957 -0.00173047] [ 0.01889344 -0.01038116 0.00275467] [-0.05417153 -0.03080153 -0.00187773] [ 0.00570759 0.00730981 0.01444874] [-0.00326061 -0.04121143 0.02212338] [ 0.03780748 0.0167171 -0.01320551] [ 0.01155894 -0.01533293 -0.00104358] [-0.00508948 0.04425516 -0.00360239] [-0.02920615 0.01144718 -0.01836297] [ 0.01834211 0.00823503 -0.02001718] [ 0.00753324 -0.00612135 -0.02118666] [ 0.00020736 -0.00417081 0.0232137 ] [ 0.01315436 0.00962331 -0.01387218] [-0.04052649 -0.00537255 0.00268844] [-0.01216303 -0.0320136 0.00185741] [-0.00061338 0.00389375 0.00720063] [ 0.02712354 -0.02220997 0.02689448] [ 0.02999604 0.05645584 -0.00430928] [ 0.04012964 0.02086872 -0.0097165 ] [-0.00873285 -0.02002248 -0.01419741] [-0.04058123 0.00822958 -0.00841463] [-0.00433732 -0.00778212 0.02128249] [ 0.00128337 0.00231068 -0.00792018] [-0.02328892 0.00606577 0.03754714] [-0.00121651 -0.01281691 -0.01383508] [ 0.00171632 0.01940367 0.01951707] [ 0.00706406 -0.00640915 -0.01108607] [ 0.00166296 0.02775892 0.00585168] [-0.02861431 -0.04388117 0.00899259] [ 0.01485184 -0.00044466 -0.02581055] [ 0.02107376 0.01537323 -0.01710134] [-0.01466864 0.00350112 -0.00233993] [-0.01297697 -0.00237559 -0.00054881] [ 0.0119667 -0.01764494 0.00884772] [-0.00090245 -0.01093036 -0.01005502] [ 0.00565851 -0.01307908 -0.02440185] [ 0.02279026 0.00734288 0.02086387] [-0.00374555 0.00889385 -0.00017749] [-0.00810805 0.02655228 -0.01727288] [-0.00924321 0.03082518 0.00144543] [ 0.00339672 0.00967327 -0.00852491]] Final stress: [ 1.36336064e-04 2.21569700e-04 -3.63319336e-04 1.68026127e-05 2.36486264e-05 1.35848262e-04] Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 9 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 1.52799378 -1.37824563 0.34697708] [ 0.99089664 1.26574594 2.87400315] [ 1.80365623 0.34359457 -2.26738998] [-0.88524336 -1.1628024 -0.09440138] [-0.13335431 -2.15302658 0.74928294] [-5.24412598 5.68524262 0.84301231] [-0.72972053 -1.94041422 -0.08396574] [ 1.40570397 -0.67819982 -2.28060912] [ 0.95222601 0.2768287 0.179448 ] [-0.41143144 1.62143047 3.65252083] [ 0.64765564 0.07986426 -0.04475781] [-0.69226172 -1.23612542 1.40441809] [-3.18707526 0.07301842 1.74331345] [ 3.36192207 -0.52000361 0.60580225] [-3.02055017 2.62985812 -0.06230594] [-3.1733398 -0.1727978 1.67096748] [ 1.52797273 0.19706766 -0.30974165] [ 1.87831338 -0.88269931 2.60259938] [-2.42625336 -1.28058814 1.23613103] [ 2.10018677 -1.76136479 -1.05011881] [ 0.79540765 1.31672904 1.90999569] [ 3.95169651 -1.49106171 0.53509073] [ 4.34399854 -2.15748035 -0.97645689] [-0.16880747 1.46197145 -0.01975245] [-1.70591076 -0.00767294 -4.1996521 ] [ 0.49906842 4.89106205 -1.30850768] [-0.01123671 -1.15528607 2.1231162 ] [-1.45798381 2.14363774 -0.29536493] [-2.18867385 -3.08151366 -1.51353167] [ 3.11952142 -0.35723302 -2.36671398] [-1.85416522 4.50012114 1.91460621] [ 0.86250608 2.35530284 -0.8004992 ] [ 0.13773756 -0.54526174 -2.65480693] [-2.79629601 2.63355522 0.40747074] [ 2.97463085 -1.56224525 0.435168 ] [-2.09956774 2.63982054 -3.87558013] [-2.36283473 0.19454364 0.9864326 ] [ 1.53754215 2.25383855 0.46199052] [-0.57654792 0.72178907 -0.54265525] [-0.4947437 -0.59207654 2.37204524] [-2.73917449 -3.38163495 1.15896074] [ 0.20346444 0.97272253 -4.23532631] [-1.41687272 1.60017311 0.9179235 ] [ 1.50123765 -3.90742086 2.9981808 ] [ 1.1641118 0.27072862 1.03915868] [ 1.46770104 -1.24830164 -2.95875452] [ 0.85076615 -2.5347928 1.80111066] [-0.13374237 -1.64055251 -2.59460233] [ 2.79464772 -2.26047348 3.28955931] [-0.51113792 -1.30269349 0.84981591] [-3.1612851 1.13737599 -4.54828464] [ 1.18177125 -0.87405353 -2.02532208]] Final stress: [ 1.62812641 1.70780669 1.88555791 -0.19144761 0.16167246 0.11845394] Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 15 steps. Minimization converged after 44 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 80 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 66 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 40 steps. Minimization converged after 52 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 105 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 108 steps. Final forces: [[-0.00820707 0.00058327 -0.01193646] [-0.00325469 -0.00348372 -0.00634576] [ 0.00268845 0.03066818 -0.01390646] [ 0.00690777 -0.01566801 -0.02072603] [-0.00035289 0.00643767 0.01027054] [-0.03758058 -0.01008432 0.01881115] [ 0.00308262 0.00087534 0.00410344] [ 0.01941947 -0.01577916 0.01063598] [-0.01512943 -0.01416201 -0.00988113] [ 0.01074883 -0.00969725 -0.01480849] [-0.0413795 0.01180645 0.01079977] [ 0.01258241 0.00382989 0.00987693] [ 0.01470949 0.01079162 0.01854627] [ 0.00403511 -0.03493399 0.01272262] [-0.00285932 -0.00057561 -0.01278254] [-0.01890382 -0.02786788 -0.0053851 ] [-0.02107164 -0.01832405 -0.01922679] [-0.0103071 0.0007929 -0.00134834] [ 0.01969343 -0.01201232 -0.02114181] [ 0.01756025 0.01142279 0.0049239 ] [-0.02953957 -0.01747081 -0.00495885] [ 0.0278794 -0.0128416 0.0098112 ] [-0.02779071 0.01475991 -0.02344176] [ 0.02890235 0.02228295 -0.00832186] [-0.00259097 0.02234146 0.03684031] [ 0.01182113 -0.00411106 0.00516704] [-0.00972327 0.01386308 -0.00674738] [ 0.00888388 -0.00871967 0.00744734] [-0.03185255 0.0026691 -0.00581678] [-0.01207719 0.01364469 -0.00633004] [ 0.02663617 -0.00330782 -0.01869009] [ 0.02065018 0.00177649 0.01640841] [-0.02624168 -0.01800108 0.01073535] [ 0.0271096 -0.02288966 0.01868969] [-0.00705873 0.00406337 0.01044651] [ 0.01021469 0.00749107 0.01717714] [-0.00486501 0.02171233 -0.00271429] [-0.00763362 -0.01669034 0.02281483] [ 0.01242844 0.01786705 -0.01037647] [ 0.01027886 0.00153003 -0.0166327 ] [-0.0081974 0.00504491 -0.01367066] [-0.00721069 -0.00331246 0.00944581] [ 0.01441492 0.01114234 -0.01676993] [ 0.00551609 0.00188139 0.01172024] [-0.01925418 0.00714413 0.00615011] [ 0.02946292 -0.01668346 -0.00947584] [-0.02667602 0.00623682 0.01445488] [ 0.04830721 0.02991455 -0.00708693] [-0.01106384 -0.01326715 -0.00068619] [-0.00602165 -0.0023316 -0.00401549] [ 0.00199244 0.00718739 0.00064152] [ 0.000917 0.01245386 -0.00541678]] Final stress: [ 8.29347619e-04 -4.42431717e-04 -7.62498034e-04 -2.68466916e-05 -1.01780474e-05 -1.17963667e-05] Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 95 steps. Minimization converged after 28 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 67 steps. Minimization converged after 38 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 18 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 75 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 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]: [[28.36196 19.4941 19.49426 -0.00009 0. -0.00006] [19.4941 28.36201 19.49417 0.00001 -0.00002 0.00001] [19.49426 19.49417 28.36245 -0.00001 0. -0.00001] [-0.00009 0.00001 -0.00001 7.82624 -0.00006 0. ] [ 0. -0.00002 0. -0.00006 7.82624 0.00007] [-0.00006 0.00001 -0.00001 0. 0.00007 7.82624]] 95%% Error estimate [ASE units]: [[0.00028 0.00021 0.0004 0.00024 0.00003 0.00004] [0.00021 0.00017 0.00009 0.00007 0.0001 0.00136] [0.0004 0.00009 0.00045 0.00006 0.00005 0.00014] [0.00024 0.00007 0.00006 0.00022 0.0001 0.00014] [0.00003 0.0001 0.00005 0.0001 0.00015 0.00015] [0.00004 0.00136 0.00014 0.00014 0.00015 0.00024]] Maximum deviation from material symmetry [ASE units]: 0.000488 R E S U L T S Elastic constants [GPa]: [[4544.08674 3123.29967 3123.32445 -0.01483 0.00075 -0.00965] [3123.29967 4544.095 3123.30987 0.00169 -0.00316 0.00221] [3123.32445 3123.30987 4544.16499 -0.0012 0.00077 -0.00133] [ -0.01483 0.00169 -0.0012 1253.90219 -0.00952 0.00058] [ 0.00075 -0.00316 0.00077 -0.00952 1253.902 0.01175] [ -0.00965 0.00221 -0.00133 0.00058 0.01175 1253.90267]] 95 %% Error estimate [GPa]: [[0.04483 0.03334 0.0641 0.0378 0.00502 0.00612] [0.03334 0.02775 0.0139 0.01193 0.01536 0.21823] [0.0641 0.0139 0.07235 0.00954 0.00741 0.02236] [0.0378 0.01193 0.00954 0.03547 0.01646 0.02279] [0.00502 0.01536 0.00741 0.01646 0.02325 0.02333] [0.00612 0.21823 0.02236 0.02279 0.02333 0.03765]] Maximum deviation from material symmetry [GPa] = 0.07825 Bulk modulus [GPa] = 3596.91275 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [4544.08674380249, 3123.299668784169, 1253.9021851023183] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.62242 Isotropic bulk modulus [GPa] = 3596.91275 Isotropic shear modulus [GPa] = 998.98718