Model name? Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 Stoichiometric species (literal list of strings)? ['C', 'Si'] Prototype label? A2B_cP12_205_c_a Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Query result (literal list of dicts)? [{'instance-id': 2, 'a.si-value': 4.7161e-10, 'parameter-names.source-value': ['x2'], 'parameter-values.source-value': [0.41035954], 'library-prototype-label.source-value': 'AB2_cP12_205_a_c-002', 'short-name.source-value': ['binary oxide (R. Friedrich), ICSD #87178'], 'meta.uuid': 'TE_975488144454_002-and-MO_408791041969_004-1711748931-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0.41035954 0.41035954 0.41035954] [0. 0. 0. ]] spacegroup = 205 cell = [[4.7161, 0, 0], [0, 4.7161, 0], [0, 0, 4.7161]] ========================================= 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 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 8 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 35 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 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 62 steps. Minimization converged after 27 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 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 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 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 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 2 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. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 26 steps. Final forces: [[ 3.94742798e-06 9.00109081e-06 7.02706445e-06] [-3.94744109e-06 -9.00107644e-06 7.02707019e-06] [-7.38697457e-06 2.60214395e-06 -4.59603241e-06] [ 7.38707983e-06 -2.60227488e-06 -4.59611196e-06] [-3.94742609e-06 -9.00107584e-06 -7.02708664e-06] [ 3.94743688e-06 9.00108831e-06 -7.02708922e-06] [ 7.38698265e-06 -2.60214814e-06 4.59603987e-06] [-7.38707126e-06 2.60225704e-06 4.59613170e-06] [-8.14259771e-12 -1.07851506e-11 -7.99360578e-12] [-1.36383127e-11 -1.44515511e-11 -1.55022661e-11] [ 6.34581276e-12 1.96899164e-11 1.17049703e-11] [ 1.09856568e-12 7.29194483e-13 2.57973642e-11]] Final stress: [ 2.77447124e-04 2.73656273e-05 2.73592839e-05 7.96645708e-13 -8.16657209e-13 9.87794170e-05] Minimization converged after 15 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 3 steps. Minimization converged after 6 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 4 steps. Minimization converged after 18 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 5 steps. Minimization converged after 70 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 5 steps. Minimization converged after 12 steps. Minimization converged after 5 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 25 steps. Final forces: [[-8.41890922e-06 6.35858350e-06 2.12655614e-06] [-8.41063705e-06 6.33017085e-06 -2.02425882e-06] [ 4.70804569e-06 -2.64385480e-06 1.10950653e-05] [ 4.79008435e-06 -2.72066716e-06 -1.10706723e-05] [ 8.41894422e-06 -6.35850288e-06 -2.12666794e-06] [ 8.41052104e-06 -6.32994825e-06 2.02425060e-06] [-4.70732184e-06 2.64316510e-06 -1.10954886e-05] [-4.79009063e-06 2.72062947e-06 1.10706296e-05] [-7.64259878e-10 -3.19583027e-10 2.40610198e-10] [-1.97894479e-11 -8.24147417e-11 1.15241483e-10] [-6.87951918e-11 5.32458522e-11 -5.63543656e-11] [ 2.16286211e-10 7.72920894e-10 2.86469293e-10]] Final stress: [ 1.96543492e-05 1.96537403e-05 1.96596054e-05 9.89401421e-05 -9.89400237e-05 -1.23559492e-08] Minimization converged after 21 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 28 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 23 steps. Minimization converged after 5 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 3 steps. Minimization converged after 3 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 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 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 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 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 11 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 41 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 6 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 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 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 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 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 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 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 2 steps. Minimization converged after 3 steps. Minimization converged after 3 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 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 8 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 2 steps. Minimization converged after 3 steps. Minimization converged after 3 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 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 2 steps. Minimization converged after 3 steps. Minimization converged after 3 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 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 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. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-2.58316013e-06 -2.65295277e-06 -1.28907316e-06] [ 6.59474527e-06 6.14212664e-06 -7.52418400e-06] [ 6.59474526e-06 -6.14212664e-06 7.52418399e-06] [-2.58316011e-06 2.65295276e-06 1.28907313e-06] [ 2.58316013e-06 2.65295276e-06 1.28907315e-06] [-6.59474525e-06 -6.14212666e-06 7.52418399e-06] [-6.59474527e-06 6.14212664e-06 -7.52418398e-06] [ 2.58316012e-06 -2.65295277e-06 -1.28907314e-06] [-1.06581410e-14 1.49880108e-14 1.16573418e-14] [ 4.21884749e-15 -1.55431223e-15 -9.99200722e-15] [-8.88178420e-15 5.10702591e-15 1.04360964e-14] [-8.65973959e-15 8.71525074e-15 3.10862447e-15]] Final stress: [ 5.89055509e-05 2.07376753e-05 2.07376757e-05 1.51449025e-05 -1.37594294e-16 -1.43944800e-16] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-6.42060802e-06 -5.84264805e-06 -7.22010094e-06] [ 2.33118750e-06 2.62662380e-06 -1.26246760e-06] [ 2.33118752e-06 -2.62662382e-06 1.26246761e-06] [-6.42060799e-06 5.84264802e-06 7.22010097e-06] [ 6.42060803e-06 5.84264803e-06 7.22010095e-06] [-2.33118749e-06 -2.62662382e-06 1.26246762e-06] [-2.33118752e-06 2.62662383e-06 -1.26246759e-06] [ 6.42060799e-06 -5.84264803e-06 -7.22010097e-06] [-2.77555756e-15 2.44249065e-15 -4.77395901e-15] [ 4.44089210e-15 -2.44249065e-15 -1.22124533e-14] [-2.04281037e-14 1.68753900e-14 -9.04831765e-15] [-2.66453526e-15 5.99520433e-15 -1.48769885e-14]] Final stress: [ 5.89085737e-05 2.07411507e-05 2.07411506e-05 -1.51404442e-05 -5.71545529e-17 -4.23367059e-17] Minimization converged after 2 steps. Minimization converged after 2 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 23 steps. Final forces: [[ 6.37653944e-07 -3.23964738e-07 -4.02256378e-07] [ 7.51447614e-06 6.09151070e-06 -5.99683487e-06] [-4.77246258e-07 -4.61570825e-07 5.86789199e-07] [-7.31081238e-06 5.91769195e-06 5.85007883e-06] [-6.37694574e-07 3.29836465e-07 4.67507572e-07] [-7.49552470e-06 -6.09484557e-06 6.02093376e-06] [ 4.99095547e-07 4.35686159e-07 -5.69113734e-07] [ 7.31861943e-06 -5.89969953e-06 -5.81292779e-06] [-2.42706995e-08 -8.71444805e-09 -3.04706653e-08] [-1.33996338e-08 -1.85253728e-08 -2.54612518e-08] [ 1.78141590e-09 -1.30044127e-08 -2.31145343e-08] [-1.26782249e-08 4.55996179e-08 -6.51301297e-08]] Final stress: [ 5.89277637e-05 2.07592868e-05 2.07594736e-05 2.43325470e-09 1.51738522e-05 -4.04246050e-10] Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 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 3 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 7 steps. Final forces: [[-6.84028086e-06 -6.79949701e-06 -8.00786658e-06] [ 6.32966009e-07 1.06356825e-06 5.53233264e-07] [ 6.32966059e-07 -1.06356829e-06 -5.53233243e-07] [-6.84028085e-06 6.79949688e-06 8.00786651e-06] [ 6.84028088e-06 6.79949700e-06 8.00786657e-06] [-6.32966028e-07 -1.06356826e-06 -5.53233293e-07] [-6.32966066e-07 1.06356830e-06 5.53233240e-07] [ 6.84028085e-06 -6.79949685e-06 -8.00786652e-06] [ 5.99520433e-15 6.55031585e-15 1.14352972e-14] [ 3.83026943e-15 -2.88657986e-15 2.44249065e-15] [-1.48769885e-14 -3.15303339e-14 1.92068583e-14] [ 1.79856130e-14 -1.05471187e-14 1.11022302e-14]] Final stress: [ 2.07497678e-05 5.89180188e-05 2.07499161e-05 -1.51807903e-05 -5.71545529e-16 -3.81030353e-16] 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 2 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 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 17 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 11 steps. Final forces: [[-2.56662981e-06 -1.23642241e-06 -2.90563396e-06] [ 2.56662993e-06 1.23642236e-06 -2.90563397e-06] [ 6.27128277e-06 -7.62805533e-06 6.48707910e-06] [-6.27128280e-06 7.62805526e-06 6.48707868e-06] [ 2.56663171e-06 1.23642227e-06 2.90562908e-06] [-2.56663181e-06 -1.23642228e-06 2.90562908e-06] [-6.27128583e-06 7.62806057e-06 -6.48708897e-06] [ 6.27128592e-06 -7.62806037e-06 -6.48708869e-06] [-9.46687173e-13 -3.68816089e-13 9.60864721e-12] [ 8.71358541e-13 3.55049323e-13 9.51838608e-12] [-5.17141885e-12 4.60964600e-12 5.29748467e-12] [ 5.16009457e-12 -4.68286521e-12 5.23581178e-12]] Final stress: [ 2.07364682e-05 2.07364684e-05 5.89051206e-05 1.78660899e-15 -7.00672482e-16 1.51481134e-05] Minimization converged after 7 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 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 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. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 12 steps. Final forces: [[-4.50044652e-06 -1.51839095e-05 -1.46642088e-05] [ 4.50044398e-06 1.51839117e-05 -1.46642067e-05] [ 4.50044348e-06 -1.51839128e-05 1.46642034e-05] [-4.50044485e-06 1.51839113e-05 1.46642096e-05] [ 4.50044730e-06 1.51839093e-05 1.46642057e-05] [-4.50044308e-06 -1.51839114e-05 1.46642081e-05] [-4.50044384e-06 1.51839089e-05 -1.46642048e-05] [ 4.50044463e-06 -1.51839140e-05 -1.46642062e-05] [-3.57158747e-13 -1.77668991e-12 -4.87587748e-12] [ 9.48685575e-14 -1.75193193e-13 9.92428362e-13] [-3.39506201e-13 3.39184236e-12 -3.78552745e-12] [-4.93161068e-13 4.96058750e-12 7.26041449e-12]] Final stress: [-2.97773188e-05 1.80306232e-05 1.80306106e-05 -1.58194496e-14 1.33278810e-14 1.20154149e-14] Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 57 steps. Final forces: [[-3.91470692e-06 -3.46659861e-06 -4.51704363e-06] [ 2.76515412e-06 2.41701987e-06 -3.95170614e-06] [ 6.10902134e-06 -6.09953836e-06 6.77727927e-06] [-4.97017780e-06 5.15420558e-06 6.28520212e-06] [ 5.01303608e-06 5.12052793e-06 6.36190655e-06] [-7.72820361e-07 -4.15347665e-07 2.45403842e-06] [-6.40908755e-06 6.43039534e-06 -7.44230169e-06] [ 3.44863307e-06 -3.50645215e-06 -4.34619662e-06] [-1.42202728e-07 -1.45339225e-06 9.22469992e-07] [-1.57208030e-07 -9.85574914e-07 -1.84212861e-06] [ 9.26186443e-08 -2.15132436e-06 -1.73676174e-06] [-1.06225987e-06 -1.04392040e-06 1.03524208e-06]] Final stress: [-5.73175895e-06 -5.73320493e-06 1.81334609e-05 -5.48282797e-09 -3.39863992e-08 3.56306791e-08] Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 47 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 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 9 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 25 steps. Final forces: [[ 3.05745000e-07 1.20175080e-06 3.76482092e-06] [ 2.51347860e-06 1.59012107e-06 -4.10912514e-07] [ 3.73269109e-06 -4.64602048e-06 3.39279089e-06] [-9.70327581e-06 9.40845819e-06 8.93199482e-06] [-2.44921253e-06 -2.03732514e-06 -1.98083993e-06] [-5.00621262e-06 -4.86631564e-06 3.78180155e-06] [-2.89004368e-06 1.79322708e-06 3.87287691e-07] [ 7.18083756e-06 -7.00220902e-06 -4.34352212e-06] [ 2.32483046e-06 1.74919229e-06 -4.91547110e-06] [-3.03661358e-07 3.28287835e-08 -2.96975048e-06] [ 4.74978692e-06 -4.26908962e-07 -2.29740983e-06] [-4.54963639e-07 3.20320104e-06 -3.34078989e-06]] Final stress: [ 1.81621005e-05 1.81602561e-05 -2.95646617e-05 -1.21736905e-09 7.94415110e-08 7.48604327e-08] 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 6 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 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 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 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 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 34 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 10 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 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 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 5 steps. Minimization converged after 6 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 38 steps. Minimization converged after 2 steps. Minimization converged after 16 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 7 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 10 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 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 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 16 steps. Final forces: [[ 2.43876570e-07 -8.64209978e-06 5.09901608e-06] [ 5.53471561e-06 -1.07394884e-05 -3.36097988e-06] [-2.43876416e-07 -8.64209975e-06 -5.09901607e-06] [-5.53471600e-06 -1.07394880e-05 3.36098049e-06] [-2.43876630e-07 8.64209977e-06 -5.09901612e-06] [-5.53471562e-06 1.07394884e-05 3.36097999e-06] [ 2.43876479e-07 8.64209982e-06 5.09901613e-06] [ 5.53471604e-06 1.07394878e-05 -3.36098046e-06] [-5.55111512e-14 -6.45039577e-14 -2.04281037e-14] [ 2.49800181e-15 -1.37667655e-14 -6.18394225e-14] [ 2.81996648e-14 1.69309011e-13 -5.52335955e-14] [-2.99760217e-15 -5.44009282e-14 -2.66453526e-14]] Final stress: [ 2.56788953e-05 1.98216373e-05 1.98216397e-05 -4.00508474e-15 2.42387413e-06 3.69179059e-15] Minimization converged after 5 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 12 steps. Final forces: [[ 4.54685783e-06 -1.16915488e-05 2.38252402e-06] [ 8.85313134e-07 -7.97883650e-06 -5.73606857e-06] [-4.54685852e-06 -1.16915481e-05 -2.38252275e-06] [-8.85314636e-07 -7.97883530e-06 5.73606966e-06] [-4.54685763e-06 1.16915487e-05 -2.38252385e-06] [-8.85312841e-07 7.97883649e-06 5.73606875e-06] [ 4.54685841e-06 1.16915488e-05 2.38252375e-06] [ 8.85314530e-07 7.97883551e-06 -5.73606966e-06] [-1.69864123e-14 -9.92539384e-14 -1.20903287e-13] [ 2.35256259e-13 -2.13828955e-13 -1.02162723e-12] [-2.90212299e-13 -8.79296636e-14 6.32827124e-14] [-2.09943174e-13 -3.92685884e-13 -2.70228284e-13]] Final stress: [ 1.36264891e-05 1.94837383e-05 1.94837397e-05 -6.63423473e-15 2.41849172e-06 5.72821927e-15] Minimization converged after 42 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 20 steps. Final forces: [[ 1.49590617e-06 3.82667581e-06 -9.01421807e-06] [-1.49658445e-06 -3.82752762e-06 -9.01321964e-06] [ 6.85159312e-06 -1.85995620e-06 -1.04231985e-05] [-6.85114838e-06 1.85874638e-06 -1.04239049e-05] [-1.49590941e-06 -3.82638577e-06 9.01373459e-06] [ 1.49649266e-06 3.82756957e-06 9.01308950e-06] [-6.85198659e-06 1.85966389e-06 1.04230590e-05] [ 6.85084349e-06 -1.85869175e-06 1.04238992e-05] [ 3.80798615e-10 8.45737924e-11 -1.24559030e-10] [ 4.17224033e-10 -8.99109676e-11 2.74106515e-10] [-4.94455588e-11 -2.27440511e-10 1.80163495e-10] [ 4.48144855e-11 1.38468514e-10 4.29136504e-10]] Final stress: [ 2.56768079e-05 1.98198026e-05 1.98207537e-05 7.97185446e-14 -1.15681305e-11 2.42225112e-06] Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 25 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 23 steps. Final forces: [[ 1.04925952e-05 -6.93832161e-06 -1.90389781e-06] [ 8.95796618e-06 -1.44862624e-06 3.80062367e-06] [ 8.95796879e-06 1.44861457e-06 -3.80061858e-06] [ 1.04925987e-05 6.93832701e-06 1.90389627e-06] [-1.04925988e-05 6.93832322e-06 1.90389741e-06] [-8.95797132e-06 1.44863103e-06 -3.80062398e-06] [-8.95796931e-06 -1.44861947e-06 3.80061471e-06] [-1.04925947e-05 -6.93832061e-06 -1.90389031e-06] [ 4.32986980e-14 -1.32316380e-12 -3.48787665e-12] [-3.90282251e-12 1.30606637e-12 5.56887869e-13] [ 4.25348645e-12 -9.87154802e-12 -2.62595501e-12] [ 4.85667062e-12 1.97275529e-12 4.16267021e-12]] Final stress: [ 1.98197964e-05 2.56770335e-05 1.98197874e-05 -2.42272597e-06 -4.47396755e-14 5.17824434e-14] Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 9 steps. Final forces: [[-5.73611391e-06 -8.85290381e-07 7.97894709e-06] [ 5.73611396e-06 8.85290411e-07 7.97894706e-06] [-2.38242615e-06 4.54679189e-06 1.16916528e-05] [ 2.38242607e-06 -4.54679180e-06 1.16916529e-05] [ 5.73611395e-06 8.85290368e-07 -7.97894709e-06] [-5.73611400e-06 -8.85290411e-07 -7.97894705e-06] [ 2.38242615e-06 -4.54679188e-06 -1.16916528e-05] [-2.38242606e-06 4.54679185e-06 -1.16916529e-05] [-2.88657986e-15 -8.54871729e-15 2.93098879e-14] [-1.16573418e-15 1.13242749e-14 3.44169138e-14] [-4.30766534e-14 -2.96429548e-14 8.21565038e-15] [ 2.09832152e-14 -1.18793864e-14 -6.21724894e-15]] Final stress: [ 1.94837389e-05 1.36264881e-05 1.94837374e-05 -4.31839147e-16 8.97548030e-16 -2.41849099e-06] Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 9 steps. Final forces: [[ 1.55560664e-06 -5.62346565e-07 -9.64861399e-07] [ 6.11688611e-06 -8.08835893e-06 8.55430528e-06] [ 6.18998621e-06 8.09923788e-06 -8.52050918e-06] [ 1.61521353e-06 4.99715504e-07 9.17142255e-07] [-1.55284356e-06 5.52174823e-07 9.58919503e-07] [-6.12411585e-06 8.09010331e-06 -8.53708967e-06] [-6.24132951e-06 -8.10420305e-06 8.54303303e-06] [-1.61385552e-06 -4.96950353e-07 -8.95561889e-07] [ 4.92522413e-08 6.81969448e-09 -3.56022052e-08] [ 1.59423608e-09 5.87158233e-09 -1.43563870e-08] [-1.03327824e-08 -3.09290693e-09 -6.90888241e-09] [ 1.39382427e-08 1.02901287e-09 1.48954893e-09]] Final stress: [ 1.95530958e-05 1.94983396e-05 1.36714302e-05 -2.44826406e-06 -8.79413405e-10 -1.21346589e-10] Minimization converged after 22 steps. Minimization converged after 10 steps. Minimization converged after 6 steps. Minimization converged after 34 steps. Minimization converged after 20 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 27 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 50 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 21 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 28 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 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. 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]: [[ 4.12391 0.12173 0.12182 0.00029 -0.00005 -0.00004] [ 0.12173 4.12907 0.1212 0.00003 -0.00001 -0.00001] [ 0.12182 0.1212 4.12405 -0.00035 -0.00196 0.00032] [ 0.00029 0.00003 -0.00035 0.79018 -0.00015 -0.00037] [-0.00005 -0.00001 -0.00196 -0.00015 0.78999 -0.00014] [-0.00004 -0.00001 0.00032 -0.00037 -0.00014 0.79005]] 95%% Error estimate [ASE units]: [[0.00954 0.00243 0.00066 0.0006 0.00195 0.00231] [0.00243 0.0058 0.00283 0.00061 0.00166 0.00678] [0.00066 0.00283 0.00024 0.00073 0.00166 0.00128] [0.0006 0.00061 0.00073 0.0001 0.00071 0.00085] [0.00195 0.00166 0.00166 0.00071 0.00037 0.00032] [0.00231 0.00678 0.00128 0.00085 0.00032 0.00076]] Maximum deviation from material symmetry [ASE units]: 0.005166 R E S U L T S Elastic constants [GPa]: [[660.72298 19.50402 19.51739 0.04606 -0.00759 -0.00702] [ 19.50402 661.55068 19.41856 0.00459 -0.0014 -0.00202] [ 19.51739 19.41856 660.74634 -0.05668 -0.31333 0.05134] [ 0.04606 0.00459 -0.05668 126.60055 -0.0238 -0.05969] [ -0.00759 -0.0014 -0.31333 -0.0238 126.57037 -0.02319] [ -0.00702 -0.00202 0.05134 -0.05969 -0.02319 126.57963]] 95 %% Error estimate [GPa]: [[1.52894 0.38876 0.10638 0.09626 0.31215 0.37075] [0.38876 0.92936 0.4528 0.09729 0.26544 1.08667] [0.10638 0.4528 0.03774 0.11647 0.26625 0.20428] [0.09626 0.09729 0.11647 0.016 0.11432 0.13577] [0.31215 0.26544 0.26625 0.11432 0.05985 0.05158] [0.37075 1.08667 0.20428 0.13577 0.05158 0.1222 ]] Maximum deviation from material symmetry [GPa] = 0.82770 Bulk modulus [GPa] = 233.32206 Unique elastic constants for space group 205 [GPa] ['c11', 'c12', 'c44'] [660.7229818239708, 19.504015033404077, 126.60054676306754] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.01855 Isotropic bulk modulus [GPa] = 233.32215 Isotropic shear modulus [GPa] = 183.61156