Model name? MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 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': 1.09316e-09, 'parameter-names.source-value': ['x2'], 'parameter-values.source-value': [0.45191792], '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_427873955970_002-1711748918-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0.45191792 0.45191792 0.45191792] [0. 0. 0. ]] spacegroup = 205 cell = [[10.9316, 0, 0], [0, 10.9316, 0], [0, 0, 10.9316]] ========================================= 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)) The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 3 steps. Final forces: [[ 3.77521021e+00 3.76526107e+00 3.76364824e+00] [ 2.09380362e+00 -5.23814719e-01 -2.10470924e+00] [-5.32835606e-01 -2.10744056e+00 2.10651966e+00] [-2.09613935e+00 2.10875597e+00 -5.28745368e-01] [-3.77521133e+00 -3.76526215e+00 -3.76364934e+00] [-2.09380045e+00 5.23811466e-01 2.10471207e+00] [ 5.32831852e-01 2.10744230e+00 -2.10651534e+00] [ 2.09614167e+00 -2.10875209e+00 5.28741829e-01] [ 3.56186385e-06 3.31749607e-06 3.42402556e-06] [-2.07613219e-06 7.22090265e-07 -4.17266465e-06] [ 7.48664231e-07 -3.73158965e-06 -2.70967354e-06] [-2.85802151e-06 -1.59175791e-06 9.38784460e-07]] Final stress: [-0.00083724 -0.00053164 -0.00058762 0.01108888 0.01107759 0.01109422] Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 5.08798713e-02 2.63829863e+00 -8.17958856e-02] [-5.08798717e-02 -2.63829865e+00 -8.17958858e-02] [-5.08798717e-02 2.63829865e+00 8.17958858e-02] [ 5.08798721e-02 -2.63829866e+00 8.17958861e-02] [-5.08798713e-02 -2.63829863e+00 8.17958856e-02] [ 5.08798717e-02 2.63829865e+00 8.17958858e-02] [ 5.08798717e-02 -2.63829865e+00 -8.17958858e-02] [-5.08798721e-02 2.63829866e+00 -8.17958861e-02] [-4.42386267e-11 3.43731240e-10 3.10975802e-11] [-1.73911302e-11 1.33627776e-10 -1.18953181e-11] [ 7.73547892e-14 5.27666799e-12 -3.82055498e-13] [ 3.48657214e-12 3.84279275e-11 3.68671760e-12]] Final stress: [-4.70479491e-03 -7.39230711e-02 -2.21885856e-04 1.09597646e-13 -5.27313927e-13 -3.13793550e-11] Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.63829862e+00 -8.17958807e-02 5.08798796e-02] [-2.63829864e+00 8.17958811e-02 5.08798802e-02] [-2.63829863e+00 -8.17958810e-02 -5.08798800e-02] [ 2.63829863e+00 8.17958809e-02 -5.08798798e-02] [-2.63829862e+00 8.17958808e-02 -5.08798796e-02] [ 2.63829864e+00 -8.17958811e-02 -5.08798802e-02] [ 2.63829863e+00 8.17958810e-02 5.08798801e-02] [-2.63829863e+00 -8.17958809e-02 5.08798798e-02] [ 3.32755379e-10 3.01199621e-11 -4.25208480e-11] [ 5.36197753e-11 5.03089237e-12 5.80671622e-12] [ 1.65433667e-10 -1.47764162e-11 -2.15922835e-11] [ 3.84892118e-12 -2.74766321e-13 -3.02563530e-13]] Final stress: [-7.39230705e-02 -2.21885843e-04 -4.70479493e-03 -5.64188027e-13 -1.64608738e-11 2.71918967e-13] Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-8.17958897e-02 5.08798643e-02 2.63829866e+00] [ 8.17958884e-02 -5.08798676e-02 2.63829865e+00] [ 8.17958901e-02 5.08798649e-02 -2.63829868e+00] [-8.17958885e-02 -5.08798675e-02 -2.63829865e+00] [ 8.17958897e-02 -5.08798643e-02 -2.63829866e+00] [-8.17958884e-02 5.08798676e-02 -2.63829865e+00] [-8.17958901e-02 -5.08798649e-02 2.63829868e+00] [ 8.17958884e-02 5.08798676e-02 2.63829865e+00] [ 3.39739903e-11 -4.83038609e-11 3.76672471e-10] [-1.51295643e-12 1.72392656e-12 1.73940862e-11] [ 3.05661052e-12 2.93959301e-12 3.29529737e-11] [-1.65412545e-11 -2.36539816e-11 1.84884108e-10]] Final stress: [-2.21885866e-04 -4.70479490e-03 -7.39230716e-02 -2.39525356e-11 2.21060430e-11 -4.20334667e-13] Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 7.52097250e-04 2.41788913e-03 -6.62096241e-04] [-6.41422320e-05 2.33308170e-04 1.05097838e-04] [-2.88799555e-04 -3.68951119e-04 -1.74180879e-04] [-1.58994590e-04 3.05064084e-04 1.46073904e-04] [ 7.39605485e-06 9.81546190e-04 3.24893296e-04] [-2.08905212e-05 1.33957157e-04 -8.13444780e-05] [ 3.48342529e-04 2.62813922e-04 4.18770484e-04] [ 1.95726336e-05 9.74500138e-05 -2.89211053e-04] [ 6.13944953e-04 2.19027019e-04 -1.37986323e-04] [ 3.56448500e-04 -3.91810520e-03 4.17812019e-04] [-1.47385772e-03 -3.63454251e-04 9.23040405e-05] [-9.11173032e-05 -5.45116729e-07 -1.60132608e-04]] Final stress: [-1.60887294e-05 -1.38707298e-05 -9.63420386e-06 1.35397725e-06 1.37138730e-06 1.97258836e-06] Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 38 steps. Minimization converged after 40 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-8.69890453e-02 5.92571213e-02 2.15960063e+00] [ 8.69890453e-02 -5.92571213e-02 2.15960063e+00] [ 8.69890453e-02 5.92571213e-02 -2.15960063e+00] [-8.69890453e-02 -5.92571213e-02 -2.15960063e+00] [ 8.69890453e-02 -5.92571213e-02 -2.15960063e+00] [-8.69890453e-02 5.92571213e-02 -2.15960063e+00] [-8.69890453e-02 -5.92571213e-02 2.15960063e+00] [ 8.69890453e-02 5.92571213e-02 2.15960063e+00] [ 1.11718967e-12 -1.62139746e-12 1.36781697e-11] [-8.25187141e-13 9.76940751e-13 7.89013299e-12] [ 1.55424285e-12 2.61213273e-12 1.97943884e-11] [ 3.91051080e-12 5.97533134e-12 -4.77675677e-11]] Final stress: [-2.25069969e-04 -5.33972026e-03 -6.14614522e-02 5.98038384e-14 -1.87349225e-13 -4.60644756e-15] Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 3.35794765e-02 2.80761407e+00 -8.73361621e-02] [-3.35794765e-02 -2.80761407e+00 -8.73361621e-02] [-3.35794765e-02 2.80761407e+00 8.73361621e-02] [ 3.35794764e-02 -2.80761407e+00 8.73361621e-02] [-3.35794764e-02 -2.80761407e+00 8.73361621e-02] [ 3.35794765e-02 2.80761407e+00 8.73361621e-02] [ 3.35794765e-02 -2.80761407e+00 -8.73361621e-02] [-3.35794764e-02 2.80761407e+00 -8.73361621e-02] [ 1.70846670e-12 -1.13730657e-11 -9.78259140e-13] [-3.25314775e-12 2.67068589e-11 -2.46332121e-12] [ 2.60161337e-12 2.10529372e-11 -1.89499805e-12] [ 1.36443634e-12 9.73932046e-12 9.03596642e-13]] Final stress: [-4.44163502e-03 -7.85831780e-02 -2.39061727e-04 9.58223237e-14 9.63887564e-16 7.78202359e-14] Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.80761406e+00 -8.73361595e-02 3.35794810e-02] [-2.80761406e+00 8.73361595e-02 3.35794810e-02] [-2.80761406e+00 -8.73361595e-02 -3.35794810e-02] [ 2.80761406e+00 8.73361595e-02 -3.35794810e-02] [-2.80761406e+00 8.73361595e-02 -3.35794810e-02] [ 2.80761406e+00 -8.73361595e-02 -3.35794810e-02] [ 2.80761406e+00 8.73361595e-02 3.35794810e-02] [-2.80761406e+00 -8.73361595e-02 3.35794810e-02] [ 5.47184520e-12 5.25413046e-13 -5.79258863e-13] [ 7.93543009e-12 7.57685581e-13 1.10858545e-12] [ 1.45847778e-11 -1.29553313e-12 -1.83809912e-12] [ 2.07489581e-11 -1.86553550e-12 2.60719224e-12]] Final stress: [-7.85831777e-02 -2.39061719e-04 -4.44163504e-03 5.83330474e-15 4.46033445e-14 1.03978818e-13] Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.15960060e+00 -8.69890417e-02 5.92571277e-02] [-2.15960060e+00 8.69890417e-02 5.92571277e-02] [-2.15960060e+00 -8.69890417e-02 -5.92571277e-02] [ 2.15960060e+00 8.69890417e-02 -5.92571277e-02] [-2.15960060e+00 8.69890417e-02 -5.92571276e-02] [ 2.15960060e+00 -8.69890417e-02 -5.92571277e-02] [ 2.15960060e+00 8.69890417e-02 5.92571277e-02] [-2.15960060e+00 -8.69890417e-02 5.92571277e-02] [ 2.32613928e-12 1.43163259e-13 -2.79970491e-13] [ 4.13533652e-11 3.47492868e-12 5.33484368e-12] [ 7.79234455e-11 -6.80479284e-12 -9.81772996e-12] [ 2.44331222e-11 -2.20978791e-12 3.04059555e-12]] Final stress: [-6.14614515e-02 -2.25069959e-04 -5.33972028e-03 -2.95337721e-15 2.11703136e-13 5.60634991e-14] Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-8.73361582e-02 3.35794833e-02 2.80761406e+00] [ 8.73361582e-02 -3.35794833e-02 2.80761406e+00] [ 8.73361582e-02 3.35794833e-02 -2.80761406e+00] [-8.73361582e-02 -3.35794833e-02 -2.80761406e+00] [ 8.73361582e-02 -3.35794833e-02 -2.80761406e+00] [-8.73361582e-02 3.35794833e-02 -2.80761406e+00] [-8.73361582e-02 -3.35794833e-02 2.80761406e+00] [ 8.73361582e-02 3.35794833e-02 2.80761406e+00] [ 2.24763264e-12 -3.10795834e-12 2.50903742e-11] [-1.41998913e-12 2.25908181e-12 1.59701141e-11] [ 1.88904448e-12 2.57782684e-12 2.00670591e-11] [-1.56467894e-12 -2.08914830e-12 1.75091053e-11]] Final stress: [-2.39061716e-04 -4.44163504e-03 -7.85831775e-02 8.03189487e-14 -1.37158395e-13 3.52122832e-15] Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 40 steps. Minimization converged after 26 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 5.92571589e-02 2.15960049e+00 -8.69890240e-02] [-5.92571589e-02 -2.15960049e+00 -8.69890240e-02] [-5.92571589e-02 2.15960049e+00 8.69890240e-02] [ 5.92571589e-02 -2.15960049e+00 8.69890240e-02] [-5.92571589e-02 -2.15960049e+00 8.69890240e-02] [ 5.92571589e-02 2.15960049e+00 8.69890240e-02] [ 5.92571589e-02 -2.15960049e+00 -8.69890240e-02] [-5.92571589e-02 2.15960049e+00 -8.69890240e-02] [ 5.27822230e-12 -4.09645269e-11 -3.60869754e-12] [ 3.60460273e-12 -2.73003842e-11 2.12911633e-12] [ 1.88790650e-12 1.48216994e-11 -1.44489976e-12] [ 3.74617004e-12 2.86068946e-11 2.35479691e-12]] Final stress: [-5.33972034e-03 -6.14614478e-02 -2.25069912e-04 -1.39358598e-13 -6.28086855e-15 -3.75843938e-13] Minimization converged after 9 steps. Minimization converged after 32 steps. Minimization converged after 28 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.34141583e-01 -3.35606913e-02 2.78879945e+00] [ 1.34141582e-01 3.35606890e-02 2.78879944e+00] [ 1.34141583e-01 -3.35606907e-02 -2.78879946e+00] [-1.34141582e-01 3.35606890e-02 -2.78879944e+00] [ 1.34141583e-01 3.35606913e-02 -2.78879945e+00] [-1.34141582e-01 -3.35606890e-02 -2.78879944e+00] [-1.34141583e-01 3.35606907e-02 2.78879946e+00] [ 1.34141582e-01 -3.35606890e-02 2.78879944e+00] [ 7.28556104e-12 -1.08259512e-11 7.91657850e-11] [ 3.90396049e-12 -5.73607828e-12 -4.22744062e-11] [-3.60743380e-12 -3.14678839e-12 -4.37883063e-11] [-6.40140718e-13 -6.45802856e-13 7.22111260e-12]] Final stress: [-3.62569218e-04 -4.63305014e-03 -7.98518661e-02 -5.84168117e-12 1.38098374e-11 -4.07931331e-13] Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 3.87940595e-02 2.80780635e+00 -8.37086053e-02] [-3.87940638e-02 -2.80780632e+00 -8.37086032e-02] [-3.87940650e-02 2.80780633e+00 8.37086030e-02] [ 3.87940594e-02 -2.80780635e+00 8.37086053e-02] [-3.87940595e-02 -2.80780635e+00 8.37086053e-02] [ 3.87940638e-02 2.80780632e+00 8.37086032e-02] [ 3.87940650e-02 -2.80780633e+00 -8.37086030e-02] [-3.87940594e-02 2.80780635e+00 -8.37086053e-02] [-1.07468756e-11 8.41281246e-11 7.73382660e-12] [-3.81014664e-12 2.98661096e-11 -2.58505717e-12] [ 1.38583589e-13 1.66133773e-12 -1.65312208e-13] [ 1.49133483e-12 1.34570133e-11 1.36252121e-12]] Final stress: [-4.44029843e-03 -7.84542860e-02 -2.28685139e-04 3.25947946e-11 9.10418739e-13 -1.26187462e-11] Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.80780638e+00 -8.37086147e-02 3.87940438e-02] [-2.80780638e+00 8.37086147e-02 3.87940438e-02] [-2.80780638e+00 -8.37086147e-02 -3.87940438e-02] [ 2.80780638e+00 8.37086147e-02 -3.87940437e-02] [-2.80780638e+00 8.37086147e-02 -3.87940438e-02] [ 2.80780638e+00 -8.37086147e-02 -3.87940438e-02] [ 2.80780638e+00 8.37086147e-02 3.87940438e-02] [-2.80780638e+00 -8.37086147e-02 3.87940437e-02] [-1.13389298e-11 -9.77481984e-13 1.44323442e-12] [ 1.99367189e-11 1.91978378e-12 2.58879029e-12] [ 1.06259446e-11 -9.15920118e-13 -1.31605837e-12] [ 9.19997412e-12 -7.99291189e-13 1.20403687e-12]] Final stress: [-7.84542874e-02 -2.28685168e-04 -4.44029838e-03 -8.70432964e-15 -1.75211926e-14 -2.53458928e-13] Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 43 steps. Minimization converged after 37 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.78879939e+00 -1.34141568e-01 -3.35606685e-02] [-2.78879939e+00 1.34141568e-01 -3.35606685e-02] [-2.78879938e+00 -1.34141567e-01 3.35606667e-02] [ 2.78879939e+00 1.34141567e-01 3.35606661e-02] [-2.78879939e+00 1.34141568e-01 3.35606685e-02] [ 2.78879939e+00 -1.34141568e-01 3.35606685e-02] [ 2.78879938e+00 1.34141567e-01 -3.35606667e-02] [-2.78879939e+00 -1.34141567e-01 -3.35606661e-02] [-1.90001348e-11 -1.39258050e-12 3.61877195e-13] [-5.05744335e-11 -4.24742186e-12 -4.34274838e-12] [ 1.30504496e-11 -1.14908083e-12 -1.00992825e-12] [ 4.54392080e-12 -3.85844134e-13 9.15878484e-13]] Final stress: [-7.98518640e-02 -3.62569176e-04 -4.63305015e-03 4.08271172e-13 -5.87426950e-12 1.40930533e-11] Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-8.37086248e-02 3.87940254e-02 2.80780643e+00] [ 8.37086225e-02 -3.87940308e-02 2.80780641e+00] [ 8.37086248e-02 3.87940253e-02 -2.80780643e+00] [-8.37086227e-02 -3.87940297e-02 -2.80780640e+00] [ 8.37086248e-02 -3.87940254e-02 -2.80780643e+00] [-8.37086225e-02 3.87940308e-02 -2.80780641e+00] [-8.37086248e-02 -3.87940253e-02 2.80780643e+00] [ 8.37086227e-02 3.87940297e-02 2.80780640e+00] [ 5.98850136e-12 -8.28581648e-12 6.53952448e-11] [-8.57550142e-13 1.49114054e-12 1.04996012e-11] [ 1.08778264e-12 1.38514200e-12 1.15638610e-11] [-5.31658051e-14 2.05002681e-13 4.50972593e-13]] Final stress: [-2.28685193e-04 -4.44029832e-03 -7.84542887e-02 -1.25681671e-11 3.24626546e-11 8.22059424e-13] Minimization converged after 44 steps. Minimization converged after 40 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 38 steps. Minimization converged after 31 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-3.35606891e-02 2.78879943e+00 -1.34141583e-01] [ 3.35606874e-02 -2.78879942e+00 -1.34141582e-01] [ 3.35606868e-02 2.78879942e+00 1.34141582e-01] [-3.35606891e-02 -2.78879943e+00 1.34141583e-01] [ 3.35606891e-02 -2.78879943e+00 1.34141583e-01] [-3.35606874e-02 2.78879942e+00 1.34141582e-01] [-3.35606868e-02 -2.78879942e+00 -1.34141582e-01] [ 3.35606891e-02 2.78879943e+00 -1.34141583e-01] [ 2.36011211e-12 -3.69176027e-11 -2.90130940e-12] [ 1.95121697e-13 -2.62456723e-13 7.40796313e-14] [ 1.45905510e-12 5.07349718e-12 -4.74592587e-13] [-3.72143982e-12 -4.65063543e-11 -3.83995613e-12]] Final stress: [-4.63305018e-03 -7.98518655e-02 -3.62569218e-04 1.39478788e-11 4.11027977e-13 -5.92341914e-12] Minimization converged after 8 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 42 steps. Minimization converged after 45 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-2.08686494e-04 -9.30290388e-04 -6.00307023e-04] [ 1.10810739e-03 -3.06875841e-03 -1.20758425e-03] [-2.75868884e-04 -4.56988956e-04 6.47595476e-04] [ 3.02140053e-04 4.53555940e-04 1.01012483e-04] [-2.34565494e-04 8.22492338e-04 8.02031866e-04] [-8.46473044e-04 -8.49242666e-04 8.50523733e-04] [-1.62886253e-04 4.54680482e-04 -3.36211285e-04] [ 3.00334311e-04 -4.88422386e-04 1.02898506e-04] [ 1.77120792e-04 3.92030955e-03 4.56763252e-05] [ 8.47830519e-05 -1.64178818e-04 -2.62363966e-04] [-6.02474364e-04 3.48664457e-05 -2.03910989e-04] [ 3.58468936e-04 2.71976868e-04 6.06391225e-05]] Final stress: [-5.44388977e-06 -7.59371845e-06 3.20545342e-06 -2.06033193e-06 3.45590009e-07 3.17748682e-08] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-3.65594776e-04 1.85673588e-03 -8.65243011e-05] [ 9.13028808e-04 -3.80317110e-04 1.83076507e-04] [-6.61023042e-03 -5.37828689e-05 2.66500892e-03] [ 4.25347815e-04 3.67693535e-04 8.06873015e-05] [ 2.91124919e-05 -1.75482614e-03 2.79478883e-04] [-6.42281518e-04 -1.57272175e-04 -3.17261177e-05] [-1.60276512e-03 1.53925589e-03 3.74059507e-03] [-9.87886288e-05 -9.18531582e-04 -5.65642685e-04] [ 7.17959796e-03 1.52053588e-03 -7.04659703e-04] [ 7.91187552e-04 -3.93464060e-04 -5.18720643e-03] [ 5.32411118e-04 2.43094325e-06 6.13695673e-05] [-5.51025279e-04 -1.62845818e-03 -4.34457006e-04]] Final stress: [-2.64873367e-05 -1.70986526e-05 -1.64977514e-05 -5.17262842e-07 5.53955903e-06 -2.43188611e-06] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 40 steps. Final forces: [[-1.71864846e-06 1.63434547e-05 1.32848409e-05] [-2.35671762e-05 -3.45516797e-05 2.97137957e-05] [ 5.55666812e-05 1.37838945e-04 -3.13383190e-05] [-4.53757168e-04 -3.09722871e-04 -4.68878083e-05] [ 1.06266921e-05 -1.71668523e-05 -2.21640279e-05] [ 2.67344166e-05 1.17957326e-05 -2.39527865e-05] [-5.92232138e-05 -1.15148310e-04 1.29662201e-04] [ 3.07286949e-04 8.73382487e-05 5.17229350e-05] [ 1.46465567e-06 1.93677506e-05 6.91825086e-05] [ 1.41801013e-04 9.76587419e-06 -1.23688091e-04] [-4.95553771e-06 2.11958180e-04 -3.01205672e-05] [-2.58663464e-07 -1.78184727e-05 -1.54146808e-05]] Final stress: [-9.41472444e-04 -9.47256536e-04 -9.45677879e-04 9.93822152e-05 -9.91392499e-05 -9.92743233e-05] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 39 steps. Final forces: [[ 1.62869796e-05 -1.24778323e-03 1.12229230e-04] [-4.23583421e-05 -2.13893589e-05 -2.56871738e-04] [ 5.01851325e-05 9.03662178e-05 6.77721539e-05] [-1.98060149e-04 3.21807012e-05 2.93862905e-05] [-1.00407887e-03 -5.73450862e-04 1.00312227e-03] [ 4.18232326e-05 1.18623373e-05 2.76836604e-04] [-5.59322089e-05 -1.19926884e-04 -4.52031963e-05] [ 1.60696658e-04 -3.69104843e-05 -4.44616196e-05] [-6.64915862e-07 1.19583731e-05 5.10114847e-06] [-1.50262320e-04 1.87441698e-03 -2.52869730e-04] [ 1.10602889e-03 -1.20180976e-04 -1.86635375e-04] [ 7.63359104e-05 9.88571798e-05 -7.08406040e-04]] Final stress: [-9.46669985e-04 -9.43076047e-04 -9.39051985e-04 9.89478837e-05 9.97528620e-05 9.95384833e-05] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-3.05791808e-03 -9.05976310e-04 8.12496295e-04] [ 8.38148783e-04 -1.14144992e-04 2.70173028e-04] [ 9.80100417e-04 -9.85340777e-04 9.80498804e-04] [-9.13539854e-04 -1.22828944e-03 3.97391025e-03] [ 2.12340708e-03 8.27682201e-04 -6.79534654e-04] [-4.71920796e-04 4.52181101e-04 -3.38278112e-04] [-2.45513912e-03 -8.53349936e-03 -2.09346249e-03] [-8.98107670e-06 -4.08080021e-04 -3.98707717e-03] [ 7.43289482e-04 6.24681821e-05 2.06697106e-04] [ 4.31280064e-04 3.75479710e-04 5.44103781e-04] [ 6.82462380e-04 1.27671568e-03 -8.70595602e-04] [ 1.10881071e-03 9.18080403e-03 1.18106877e-03]] Final stress: [ 2.84542012e-05 -3.00284816e-05 2.17229891e-05 -6.51442684e-06 3.79930108e-07 -9.42990745e-06] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 40 steps. Final forces: [[ 3.00791499e-05 3.48024593e-05 -1.56905845e-05] [ 2.61752570e-04 -6.37322644e-05 5.73084828e-05] [-3.66895606e-06 4.54179362e-05 -5.58737751e-05] [ 8.71008482e-05 -6.34403335e-07 2.60905732e-05] [-2.30950397e-05 -2.16614266e-05 -4.61044256e-05] [ 7.40339866e-05 -5.45878478e-05 -1.16350155e-04] [ 9.30728029e-07 -7.09595744e-05 5.33576572e-05] [-5.64838402e-05 8.68686009e-05 -3.31770898e-05] [ 1.02780353e-05 1.19860474e-05 -2.92165112e-06] [-2.50820433e-05 -1.72984388e-05 -7.64231405e-07] [ 6.69099658e-06 -4.01638123e-05 1.10684343e-04] [-3.62536435e-04 8.99627241e-05 2.34408562e-05]] Final stress: [-9.44344632e-04 -9.44931289e-04 -9.44755957e-04 -9.95182972e-05 -9.93872529e-05 9.92584005e-05] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-4.90255812e-04 6.05996194e-04 5.50984015e-04] [ 3.12019941e-03 1.95192041e-03 5.74433735e-05] [-2.36005561e-04 -9.55869443e-05 -8.33409242e-04] [ 5.80704987e-03 -6.87913063e-03 3.51926974e-03] [ 9.76845898e-04 -4.48221401e-04 -5.83880402e-04] [-3.09776903e-03 -2.08400581e-03 -1.79814997e-04] [-2.77105057e-04 -5.04712143e-05 1.08907054e-03] [-5.53415057e-04 -1.44909188e-03 -1.43542422e-03] [ 5.30615322e-04 3.34700723e-04 -5.14108630e-04] [-6.17597869e-03 -8.14501812e-04 -1.24533662e-03] [ 9.48864413e-04 9.13100769e-03 -1.06127381e-03] [-5.53045695e-04 -2.02615324e-04 6.36480253e-04]] Final stress: [-1.04675978e-05 -2.19811438e-05 -8.51868656e-06 3.47206919e-06 -9.56130184e-07 -1.41961269e-05] Minimization converged after 38 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 37 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 44 steps. Final forces: [[ 1.77189766e-04 1.39333423e-04 -2.16497706e-04] [-3.31119353e-04 -6.94267374e-04 -2.20646704e-03] [ 5.06819474e-04 1.88716433e-04 5.06212279e-04] [ 4.48539937e-04 1.91023013e-06 -4.27879144e-04] [-2.00698304e-03 2.83529593e-05 5.45241669e-04] [ 9.93021875e-04 -1.30124443e-04 1.91766121e-03] [-5.71161794e-04 -1.96872948e-04 -4.74815245e-04] [-4.60459168e-04 2.78292415e-05 4.26571943e-04] [-9.60561328e-05 7.62783671e-04 7.90978958e-05] [ 1.92108838e-05 -8.97451847e-07 -2.82391120e-05] [ 1.77563808e-03 -1.81831464e-04 2.88401954e-05] [-4.54640528e-04 5.50677239e-05 -1.49726950e-04]] Final stress: [-9.49084108e-04 -9.41504469e-04 -9.21332623e-04 -9.77839436e-05 -9.90800410e-05 1.01268046e-04] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 40 steps. Final forces: [[ 4.28093147e-05 6.19964023e-05 4.35360802e-05] [-2.19776629e-04 4.24309075e-05 -2.88274184e-04] [-1.14135737e-03 1.32668732e-03 -5.53246006e-04] [ 1.02833283e-04 -8.66353690e-05 -2.75393701e-04] [-5.14803367e-05 -5.07185391e-05 -4.51446999e-05] [ 2.93977291e-04 -5.60862560e-05 1.84877408e-04] [-6.04244656e-04 -5.05714326e-04 -7.41975344e-04] [-8.43643164e-05 8.87017712e-05 2.73895155e-04] [ 2.13077881e-03 2.22767957e-04 -2.23371643e-04] [-2.08119193e-04 1.46194446e-04 1.64904546e-03] [ 1.15801748e-06 1.08938625e-05 1.08555871e-04] [-2.62214215e-04 -1.20051817e-03 -1.32504392e-04]] Final stress: [-9.49147916e-04 -9.51348541e-04 -9.44854535e-04 -9.96962894e-05 9.94176764e-05 -1.00332899e-04] Minimization converged after 39 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.17666496e-01 -1.38607195e-02 2.85643649e+00] [ 1.17666496e-01 1.38607195e-02 2.85643649e+00] [ 1.17666496e-01 -1.38607195e-02 -2.85643649e+00] [-1.17666496e-01 1.38607195e-02 -2.85643649e+00] [ 1.17666496e-01 1.38607195e-02 -2.85643649e+00] [-1.17666496e-01 -1.38607195e-02 -2.85643649e+00] [-1.17666496e-01 1.38607195e-02 2.85643649e+00] [ 1.17666496e-01 -1.38607195e-02 2.85643649e+00] [ 3.73966136e-12 -5.12540010e-12 3.87700982e-11] [ 3.16612014e-12 -4.84995377e-12 -3.26290106e-11] [-2.06140660e-12 -1.19232402e-12 -2.67255107e-11] [-3.24315574e-12 -2.82569801e-12 3.86717325e-11]] Final stress: [-3.20875879e-04 -4.43187838e-03 -8.09837937e-02 -2.55386869e-13 -2.64979240e-14 -2.63960280e-14] Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 5.03494500e-02 2.67508919e+00 -8.06603051e-02] [-5.03494490e-02 -2.67508916e+00 -8.06603048e-02] [-5.03494490e-02 2.67508916e+00 8.06603048e-02] [ 5.03494480e-02 -2.67508914e+00 8.06603045e-02] [-5.03494500e-02 -2.67508919e+00 8.06603051e-02] [ 5.03494490e-02 2.67508916e+00 8.06603048e-02] [ 5.03494490e-02 -2.67508916e+00 -8.06603048e-02] [-5.03494480e-02 2.67508914e+00 -8.06603045e-02] [-2.19895907e-11 1.78056465e-10 1.60671398e-11] [-2.26595548e-11 1.84325666e-10 -1.62380526e-11] [-2.65562294e-11 -2.15677032e-10 1.93690203e-11] [-2.32703024e-11 -1.87570848e-10 -1.65314151e-11]] Final stress: [-4.68436194e-03 -7.48667401e-02 -2.16874083e-04 6.98569771e-15 1.34553673e-12 5.54964149e-11] Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.67508899e+00 -8.06602539e-02 5.03495374e-02] [-2.67508894e+00 8.06602533e-02 5.03495354e-02] [-2.67508897e+00 -8.06602536e-02 -5.03495364e-02] [ 2.67508897e+00 8.06602536e-02 -5.03495364e-02] [-2.67508899e+00 8.06602539e-02 -5.03495374e-02] [ 2.67508894e+00 -8.06602533e-02 -5.03495353e-02] [ 2.67508897e+00 8.06602536e-02 5.03495364e-02] [-2.67508897e+00 -8.06602536e-02 5.03495364e-02] [ 1.43695500e-10 1.30061378e-11 -1.78667081e-11] [-1.97589278e-10 -1.74307235e-11 -2.47685761e-11] [ 6.54403198e-11 -5.65811287e-12 -7.65836006e-12] [-2.36010100e-10 2.11414497e-11 -2.90771296e-11]] Final stress: [-7.48667330e-02 -2.16873944e-04 -4.68436213e-03 1.36382387e-12 5.56466754e-11 2.22508819e-13] Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 31 steps. Minimization converged after 43 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.85643651e+00 -1.17666501e-01 -1.38607269e-02] [-2.85643651e+00 1.17666501e-01 -1.38607269e-02] [-2.85643651e+00 -1.17666501e-01 1.38607269e-02] [ 2.85643651e+00 1.17666501e-01 1.38607269e-02] [-2.85643651e+00 1.17666501e-01 1.38607269e-02] [ 2.85643651e+00 -1.17666501e-01 1.38607269e-02] [ 2.85643651e+00 1.17666501e-01 -1.38607269e-02] [-2.85643651e+00 -1.17666501e-01 -1.38607269e-02] [ 2.98463476e-11 2.97310787e-12 -4.12098133e-12] [-2.59865462e-11 -1.98514816e-12 -1.70438663e-12] [ 1.70938819e-11 -1.15778220e-12 9.62008251e-14] [-2.32600605e-11 2.51754173e-12 -5.22609733e-12]] Final stress: [-8.09837942e-02 -3.20875893e-04 -4.43187838e-03 -2.82634268e-14 -2.83342526e-13 -2.06724914e-13] Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-8.06603051e-02 5.03494500e-02 2.67508919e+00] [ 8.06603048e-02 -5.03494490e-02 2.67508916e+00] [ 8.06603045e-02 5.03494480e-02 -2.67508914e+00] [-8.06603048e-02 -5.03494490e-02 -2.67508916e+00] [ 8.06603051e-02 -5.03494500e-02 -2.67508919e+00] [-8.06603048e-02 5.03494490e-02 -2.67508916e+00] [-8.06603045e-02 -5.03494480e-02 2.67508914e+00] [ 8.06603048e-02 5.03494490e-02 2.67508916e+00] [ 1.30034733e-11 -1.78466963e-11 1.43656420e-10] [ 2.01858807e-11 -2.81265844e-11 -2.25746755e-10] [-1.64462333e-11 -2.31985264e-11 -1.86251237e-10] [-4.88017959e-12 -6.88406276e-12 5.62798697e-11]] Final stress: [-2.16874083e-04 -4.68436194e-03 -7.48667401e-02 5.56697145e-11 -2.20485255e-13 1.35364768e-12] Minimization converged after 63 steps. Minimization converged after 47 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.38607170e-02 2.85643649e+00 -1.17666494e-01] [ 1.38607170e-02 -2.85643649e+00 -1.17666494e-01] [ 1.38607170e-02 2.85643649e+00 1.17666494e-01] [-1.38607170e-02 -2.85643649e+00 1.17666494e-01] [ 1.38607170e-02 -2.85643649e+00 1.17666494e-01] [-1.38607170e-02 2.85643649e+00 1.17666494e-01] [-1.38607170e-02 -2.85643649e+00 -1.17666494e-01] [ 1.38607170e-02 2.85643649e+00 -1.17666494e-01] [-5.47765999e-12 4.23184751e-11 4.02877644e-12] [ 1.28538846e-12 1.81934467e-11 -1.11993748e-12] [-4.25665059e-12 -3.04232195e-11 2.95448388e-12] [-9.50434176e-13 -2.70619083e-11 -2.01930139e-12]] Final stress: [-4.43187838e-03 -8.09837935e-02 -3.20875874e-04 -1.19089960e-13 -2.22479952e-14 -1.67092395e-13] Minimization converged after 9 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 53 steps. Minimization converged after 44 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.06152212e-01 4.48357753e-03 2.81112991e+00] [ 1.06152212e-01 -4.48357752e-03 2.81112991e+00] [ 1.06152212e-01 4.48357754e-03 -2.81112991e+00] [-1.06152212e-01 -4.48357753e-03 -2.81112991e+00] [ 1.06152212e-01 -4.48357752e-03 -2.81112991e+00] [-1.06152212e-01 4.48357753e-03 -2.81112991e+00] [-1.06152212e-01 -4.48357753e-03 2.81112991e+00] [ 1.06152212e-01 4.48357754e-03 2.81112991e+00] [ 2.88885582e-12 -3.84631216e-12 2.96500602e-11] [ 5.40079093e-12 -7.15605353e-12 -5.82929260e-11] [-4.44368153e-12 -5.88332161e-12 -5.15227860e-11] [-2.62118105e-12 -2.97825653e-12 3.02657899e-11]] Final stress: [-2.87901091e-04 -4.48668510e-03 -7.93879354e-02 9.03999108e-15 -4.20941748e-13 -1.24327684e-14] Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 9.10287491e-02 2.23997426e+00 -6.54624098e-02] [-9.10287490e-02 -2.23997426e+00 -6.54624099e-02] [-9.10287490e-02 2.23997426e+00 6.54624098e-02] [ 9.10287491e-02 -2.23997426e+00 6.54624098e-02] [-9.10287491e-02 -2.23997426e+00 6.54624098e-02] [ 9.10287490e-02 2.23997426e+00 6.54624099e-02] [ 9.10287490e-02 -2.23997426e+00 -6.54624098e-02] [-9.10287491e-02 2.23997426e+00 -6.54624098e-02] [-1.06427367e-12 8.53447001e-12 7.58546871e-13] [ 1.04799641e-11 -8.16751111e-11 6.86407875e-12] [ 3.05522274e-12 2.38069564e-11 -1.97770966e-12] [ 3.17190718e-13 1.78190795e-12 1.28216882e-13]] Final stress: [-5.26386882e-03 -6.28074817e-02 -1.67906827e-04 -6.43941165e-13 5.34490599e-15 7.98028597e-13] Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.23997426e+00 -6.54624097e-02 9.10287493e-02] [-2.23997426e+00 6.54624097e-02 9.10287493e-02] [-2.23997426e+00 -6.54624097e-02 -9.10287493e-02] [ 2.23997426e+00 6.54624097e-02 -9.10287493e-02] [-2.23997426e+00 6.54624097e-02 -9.10287493e-02] [ 2.23997426e+00 -6.54624097e-02 -9.10287493e-02] [ 2.23997426e+00 6.54624097e-02 9.10287493e-02] [-2.23997426e+00 -6.54624097e-02 9.10287493e-02] [-7.15938420e-12 -5.56513169e-13 8.49681436e-13] [ 1.90565341e-11 1.69694814e-12 2.43655096e-12] [ 8.81903439e-11 -7.54014906e-12 -1.12351378e-11] [-4.75242068e-12 4.14890344e-13 -5.56277246e-13]] Final stress: [-6.28074817e-02 -1.67906827e-04 -5.26386882e-03 -9.32553849e-15 -3.05612219e-13 -5.39198413e-13] Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.81112991e+00 -1.06152212e-01 4.48357617e-03] [-2.81112991e+00 1.06152212e-01 4.48357617e-03] [-2.81112991e+00 -1.06152212e-01 -4.48357615e-03] [ 2.81112991e+00 1.06152212e-01 -4.48357614e-03] [-2.81112991e+00 1.06152212e-01 -4.48357617e-03] [ 2.81112991e+00 -1.06152212e-01 -4.48357617e-03] [ 2.81112991e+00 1.06152212e-01 4.48357616e-03] [-2.81112991e+00 -1.06152212e-01 4.48357615e-03] [ 8.29458724e-11 7.62943875e-12 -1.01536002e-11] [-5.67119685e-11 -4.90091301e-12 -6.59236554e-12] [ 1.98061567e-11 -1.60385594e-12 -1.98260852e-12] [-4.68582950e-11 4.34817460e-12 -6.28502805e-12]] Final stress: [-7.93879355e-02 -2.87901094e-04 -4.48668509e-03 -1.00249964e-14 9.07144003e-14 -5.28999857e-13] Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-6.54624099e-02 9.10287490e-02 2.23997426e+00] [ 6.54624098e-02 -9.10287490e-02 2.23997426e+00] [ 6.54624099e-02 9.10287490e-02 -2.23997426e+00] [-6.54624099e-02 -9.10287490e-02 -2.23997426e+00] [ 6.54624099e-02 -9.10287490e-02 -2.23997426e+00] [-6.54624098e-02 9.10287490e-02 -2.23997426e+00] [-6.54624099e-02 -9.10287490e-02 2.23997426e+00] [ 6.54624099e-02 9.10287490e-02 2.23997426e+00] [-4.50814386e-12 6.93969882e-12 -5.39179812e-11] [-3.37309347e-12 5.25038346e-12 3.97841760e-11] [-6.57765509e-13 -9.30366895e-13 -7.67230723e-12] [-4.91102992e-12 -7.28038463e-12 5.81241721e-11]] Final stress: [-1.67906827e-04 -5.26386882e-03 -6.28074817e-02 1.18380089e-12 -4.88133602e-14 5.85523368e-15] Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 4.48357760e-03 2.81112991e+00 -1.06152212e-01] [-4.48357762e-03 -2.81112991e+00 -1.06152212e-01] [-4.48357762e-03 2.81112991e+00 1.06152212e-01] [ 4.48357761e-03 -2.81112991e+00 1.06152212e-01] [-4.48357760e-03 -2.81112991e+00 1.06152212e-01] [ 4.48357762e-03 2.81112991e+00 1.06152212e-01] [ 4.48357763e-03 -2.81112991e+00 -1.06152212e-01] [-4.48357760e-03 2.81112991e+00 -1.06152212e-01] [-5.30837874e-12 4.17319408e-11 3.90306364e-12] [-4.55029070e-12 4.23197033e-11 -3.56123464e-12] [-8.50391979e-12 -6.88586965e-11 6.37007114e-12] [-6.56302790e-12 -5.53215251e-11 -4.83420248e-12]] Final stress: [-4.48668510e-03 -7.93879354e-02 -2.87901091e-04 -2.97560040e-13 8.59375249e-16 -9.66050981e-14] Minimization converged after 9 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-9.30049468e-02 3.52361329e-02 2.57755787e+00] [ 9.30049551e-02 -3.52361171e-02 2.57755798e+00] [ 9.30049475e-02 3.52361340e-02 -2.57755792e+00] [-9.30049551e-02 -3.52361173e-02 -2.57755799e+00] [ 9.30049468e-02 -3.52361329e-02 -2.57755787e+00] [-9.30049551e-02 3.52361171e-02 -2.57755798e+00] [-9.30049475e-02 -3.52361340e-02 2.57755792e+00] [ 9.30049551e-02 3.52361173e-02 2.57755799e+00] [ 1.63248443e-11 -2.33271735e-11 1.85579552e-10] [ 1.27498845e-11 -1.81587245e-11 -1.45209622e-10] [-9.46141776e-12 -1.38578038e-11 -1.09792619e-10] [-2.08104645e-11 -3.00724862e-11 2.39168685e-10]] Final stress: [-2.45636969e-04 -4.88854591e-03 -7.27895966e-02 -4.11587936e-11 -1.18608334e-10 -8.40049939e-13] Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-6.87794171e-01 5.89149209e-01 -1.57722930e-02] [ 6.87794182e-01 -5.89149244e-01 -1.57722976e-02] [ 6.87794169e-01 5.89149234e-01 1.57722976e-02] [-6.87794181e-01 -5.89149268e-01 1.57723021e-02] [ 6.87794171e-01 -5.89149209e-01 1.57722930e-02] [-6.87794182e-01 5.89149244e-01 1.57722976e-02] [-6.87794169e-01 -5.89149234e-01 -1.57722976e-02] [ 6.87794181e-01 5.89149268e-01 -1.57723021e-02] [-2.02480255e-11 2.03466410e-12 2.23071561e-12] [-2.25175434e-11 -3.75255382e-13 -2.26239166e-12] [-6.35769215e-12 8.89421869e-12 -6.86950496e-14] [-1.59822156e-11 9.46964729e-12 -8.64641692e-13]] Final stress: [ 1.76963405e-02 -1.62791434e-02 -4.39181253e-05 -4.54692565e-13 1.57776821e-11 -5.43244279e-11] Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 5.89149251e-01 -1.57722988e-02 -6.87794178e-01] [-5.89149230e-01 1.57722967e-02 -6.87794167e-01] [-5.89149257e-01 -1.57722999e-02 6.87794163e-01] [ 5.89149291e-01 1.57723003e-02 6.87794205e-01] [-5.89149251e-01 1.57722988e-02 6.87794178e-01] [ 5.89149230e-01 -1.57722967e-02 6.87794167e-01] [ 5.89149257e-01 1.57722999e-02 -6.87794163e-01] [-5.89149291e-01 -1.57723003e-02 -6.87794205e-01] [-6.37512265e-12 -2.32645847e-12 1.78310283e-11] [ 1.87394544e-12 -1.03522746e-12 -1.17024168e-11] [-5.38435962e-12 -7.70758457e-13 -1.18891563e-11] [ 3.18856053e-12 -1.21566646e-12 9.42934619e-12]] Final stress: [-1.62791439e-02 -4.39181291e-05 1.76963405e-02 -3.79222196e-11 1.65219947e-11 -4.68249134e-11] Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.57755720e+00 -9.30047852e-02 3.52364111e-02] [-2.57755725e+00 9.30047860e-02 3.52364123e-02] [-2.57755720e+00 -9.30047853e-02 -3.52364110e-02] [ 2.57755725e+00 9.30047860e-02 -3.52364122e-02] [-2.57755720e+00 9.30047852e-02 -3.52364110e-02] [ 2.57755725e+00 -9.30047860e-02 -3.52364123e-02] [ 2.57755720e+00 9.30047852e-02 3.52364110e-02] [-2.57755725e+00 -9.30047860e-02 3.52364122e-02] [ 1.64064984e-10 1.43587503e-11 -2.10237661e-11] [-1.04029452e-10 -9.01245745e-12 -1.34821876e-11] [ 8.53437321e-11 -7.38235861e-12 -1.09462162e-11] [-1.62932556e-10 1.43313972e-11 -2.06117901e-11]] Final stress: [-7.27895713e-02 -2.45636527e-04 -4.88854646e-03 3.53711495e-14 -1.01452702e-10 -4.64051628e-13] Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.57722984e-02 -6.87794182e-01 5.89149248e-01] [ 1.57722968e-02 6.87794195e-01 5.89149248e-01] [ 1.57722968e-02 -6.87794170e-01 -5.89149230e-01] [-1.57722983e-02 6.87794158e-01 -5.89149229e-01] [ 1.57722984e-02 6.87794182e-01 -5.89149248e-01] [-1.57722968e-02 -6.87794195e-01 -5.89149248e-01] [-1.57722968e-02 6.87794170e-01 5.89149230e-01] [ 1.57722983e-02 -6.87794158e-01 5.89149229e-01] [-2.62290190e-12 2.06466094e-11 -6.49524878e-12] [-1.64751546e-12 1.34747768e-11 3.43114426e-12] [-1.00705555e-12 -1.32162059e-11 4.11592982e-12] [-8.06715805e-13 -1.20485844e-11 -5.12434539e-12]] Final stress: [-4.39181253e-05 1.76963405e-02 -1.62791434e-02 2.37334805e-11 3.77666473e-13 -3.39800702e-11] Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 3.52362795e-02 2.57755756e+00 -9.30048620e-02] [-3.52362795e-02 -2.57755756e+00 -9.30048620e-02] [-3.52362795e-02 2.57755756e+00 9.30048620e-02] [ 3.52362795e-02 -2.57755756e+00 9.30048620e-02] [-3.52362795e-02 -2.57755756e+00 9.30048620e-02] [ 3.52362795e-02 2.57755756e+00 9.30048620e-02] [ 3.52362795e-02 -2.57755756e+00 -9.30048620e-02] [-3.52362795e-02 2.57755756e+00 -9.30048620e-02] [-1.69266129e-11 1.33746346e-10 1.18298323e-11] [-9.40154898e-12 7.36639638e-11 -6.32199848e-12] [-1.67612035e-11 -1.33166811e-10 1.16715249e-11] [-1.25591759e-11 -9.84805570e-11 -8.52634630e-12]] Final stress: [-4.88854621e-03 -7.27895830e-02 -2.45636731e-04 6.61196198e-14 8.39200753e-15 5.89148249e-13] Minimization converged after 7 steps. Minimization converged after 30 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 53 steps. Final forces: [[ 3.72227575e-04 3.94223887e-03 -1.64306898e-03] [-1.34380746e-03 -1.14360431e-05 -2.76597384e-03] [-1.73309976e-03 -2.09239825e-04 5.16683688e-04] [ 3.18288163e-04 -1.41357686e-03 -7.16062055e-04] [-8.84293656e-04 5.64850301e-04 2.76615747e-03] [ 4.63901643e-03 3.90274854e-04 4.79604791e-03] [-2.90790720e-04 8.62280810e-04 6.80750172e-03] [-4.40694317e-04 1.85302852e-03 7.78513885e-05] [ 3.42648940e-04 1.20056672e-03 1.21594498e-03] [ 1.32257497e-03 -5.43360158e-03 -7.05972283e-03] [-7.86497920e-04 -1.36979196e-03 -2.19481351e-03] [-1.51557224e-03 -3.75593819e-04 -1.80054596e-03]] Final stress: [-9.55888182e-04 -9.41865421e-04 -9.05982291e-04 -9.68336154e-05 -9.49247311e-05 9.94059032e-05] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 42 steps. Final forces: [[ 2.32711918e-05 -9.84354396e-05 2.47873896e-05] [ 1.10564371e-04 -2.17637914e-05 2.40435505e-05] [ 1.02923362e-04 2.11273472e-05 5.02518295e-04] [ 4.95737207e-06 9.75643742e-05 -1.67863253e-04] [-2.29301503e-05 9.52266526e-05 -2.44179440e-05] [-1.67366890e-04 2.47695137e-05 -2.50518434e-05] [ 3.84399451e-04 4.66340963e-04 -1.95239404e-04] [-3.62344449e-06 -1.04692527e-04 2.09231777e-04] [-4.99259906e-04 -5.31295612e-05 -1.56309354e-05] [ 3.92578861e-05 -3.66134967e-05 -3.37312187e-04] [ 4.33198957e-07 7.06227333e-06 -3.30919593e-06] [ 2.73735582e-05 -3.97456308e-04 8.24375057e-06]] Final stress: [-9.49259274e-04 -9.46745870e-04 -9.48276420e-04 -9.94854972e-05 9.97534621e-05 -9.99398605e-05] Minimization converged after 37 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 42 steps. Final forces: [[ 2.52610993e-04 3.52996747e-05 -3.52203389e-05] [ 1.20755336e-04 8.64805500e-04 -9.15116926e-05] [ 1.22344188e-04 -1.25754646e-04 -3.65461674e-04] [-5.42746996e-04 1.60347999e-03 2.07088759e-04] [-2.64100504e-04 3.09084275e-05 2.91272825e-05] [-1.36250565e-04 -7.73739687e-04 9.62397007e-05] [-1.18850490e-04 1.30002804e-04 2.99203876e-04] [-7.69514095e-04 -5.13197872e-04 -2.41759843e-04] [-2.76559786e-05 -8.78084417e-05 -2.84127080e-04] [ 1.48967706e-03 1.52576721e-04 2.44360858e-04] [-1.38908858e-04 -1.30230684e-03 1.42168412e-04] [ 1.26399134e-05 -1.42656249e-05 -1.08261089e-07]] Final stress: [-9.52130507e-04 -9.37535665e-04 -9.50664419e-04 9.91205597e-05 -9.92151326e-05 -9.94829204e-05] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-5.56626705e-04 -5.49356829e-04 1.32634705e-04] [ 8.03344216e-05 2.06394178e-04 -2.16824554e-04] [ 1.02807834e-05 5.94133699e-05 8.97842552e-05] [ 2.22987461e-06 -7.16468077e-05 1.30378506e-04] [-2.94610286e-03 4.47704386e-04 1.08620864e-03] [ 7.59605358e-05 2.01907316e-04 2.38743768e-04] [-4.89063079e-05 -2.28143867e-05 4.23938854e-05] [-8.48896012e-05 -5.28850950e-06 -2.95237094e-04] [ 1.45183090e-05 -1.26336133e-04 1.17487435e-04] [-5.15217453e-05 1.37865809e-04 1.65515625e-04] [ 3.42650666e-03 -4.16022199e-04 -6.08232914e-04] [ 7.82166393e-05 1.38179807e-04 -8.82852257e-04]] Final stress: [-1.65411325e-05 -5.14882485e-06 -2.19798566e-06 -1.61186931e-08 1.87516735e-06 1.18499905e-06] Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 38 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 54 steps. Final forces: [[ 2.03090527e-04 4.44767347e-04 -2.29032132e-03] [ 1.37902554e-03 3.06038266e-03 -1.27769857e-02] [ 1.55593938e-04 6.17806694e-04 5.03827687e-03] [ 3.87670641e-03 1.86143298e-03 2.57905660e-04] [-5.88827386e-04 -3.10927530e-04 2.05716775e-03] [-1.80073955e-03 -3.79753743e-03 1.40605642e-02] [ 4.88039478e-04 -6.40155925e-04 -5.57640194e-03] [ 5.11544115e-05 -1.19024499e-03 1.43182466e-04] [-4.72435061e-04 3.04819821e-05 -3.77011439e-04] [-4.30092118e-03 -4.58907261e-04 9.44345370e-05] [ 5.95225043e-04 1.34966473e-04 -4.60363413e-04] [ 4.14087833e-04 2.47935003e-04 -1.70447691e-04]] Final stress: [-9.22940773e-04 -8.92012162e-04 -7.76146793e-04 -8.31711505e-05 -9.37325813e-05 9.30806027e-05] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 42 steps. Final forces: [[-6.86075874e-06 9.58733377e-05 -2.86286945e-07] [-1.77565665e-04 -1.43073967e-05 -1.87336566e-05] [-4.28548658e-04 -5.25584375e-04 2.08738263e-04] [ 1.92308881e-06 -1.76731243e-06 1.70455825e-04] [-6.61059171e-06 -1.08110212e-04 -2.50412807e-07] [-8.96576284e-05 3.70746435e-05 -8.21812980e-06] [ 5.22779112e-04 -1.53457929e-04 4.39689932e-04] [-2.27171075e-06 2.07205037e-06 -1.73356433e-04] [-2.34738215e-04 -2.08666818e-05 2.35909295e-05] [ 4.46362569e-05 -5.70642084e-05 -7.49308661e-04] [ 2.32337072e-05 -2.43626609e-06 3.45652000e-06] [ 3.53681064e-04 7.48574349e-04 1.04222111e-04]] Final stress: [-9.53401886e-04 -9.49512900e-04 -9.49835630e-04 -9.99590612e-05 1.00589351e-04 -1.00109685e-04] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 47 steps. Final forces: [[ 4.73302202e-04 -6.88321559e-04 -3.40745340e-03] [-1.01980090e-05 3.54821958e-05 -1.63105636e-04] [ 9.40741955e-05 6.46086752e-04 1.12595608e-04] [ 6.41332072e-04 2.28362601e-04 -5.98473973e-04] [ 5.52917016e-04 3.16978342e-05 6.53195972e-04] [-1.63284560e-05 -4.22344481e-05 1.28041632e-04] [-1.62516105e-04 -8.50455849e-04 -1.29193124e-04] [-6.15857877e-04 -1.49124967e-04 -8.84256272e-05] [ 1.81483837e-04 -5.17460034e-05 7.10198448e-04] [-1.95546799e-04 9.92036333e-04 -1.75399463e-04] [-5.90071383e-04 2.53632930e-05 3.55349347e-05] [-3.52590693e-04 -1.77146183e-04 2.92248462e-03]] Final stress: [-9.53767724e-04 -9.51363054e-04 -9.37217050e-04 9.75234099e-05 9.71019118e-05 9.83833811e-05] Minimization converged after 26 steps. Minimization converged after 26 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-2.06837341e-01 -2.14607558e+00 2.25905465e+00] [ 2.06837341e-01 2.14607558e+00 2.25905465e+00] [ 2.06837341e-01 -2.14607558e+00 -2.25905465e+00] [-2.06837341e-01 2.14607558e+00 -2.25905465e+00] [ 2.06837341e-01 2.14607558e+00 -2.25905465e+00] [-2.06837341e-01 -2.14607558e+00 -2.25905465e+00] [-2.06837341e-01 2.14607558e+00 2.25905465e+00] [ 2.06837341e-01 -2.14607558e+00 2.25905465e+00] [-1.29843358e-12 1.13109799e-11 -2.45359288e-12] [-2.02815542e-12 1.56311630e-11 6.10134165e-12] [-1.34653400e-12 -2.15767404e-11 9.88409354e-12] [-2.12488360e-12 -2.79266610e-11 -7.69184716e-12]] Final stress: [-5.59674863e-04 4.92755703e-02 -6.82585979e-02 8.77477201e-13 -6.29521074e-13 -1.77038163e-13] Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.25905465e+00 -2.06837341e-01 -2.14607558e+00] [-2.25905465e+00 2.06837341e-01 -2.14607558e+00] [-2.25905465e+00 -2.06837341e-01 2.14607558e+00] [ 2.25905465e+00 2.06837341e-01 2.14607558e+00] [-2.25905465e+00 2.06837341e-01 2.14607558e+00] [ 2.25905465e+00 -2.06837341e-01 2.14607558e+00] [ 2.25905465e+00 2.06837341e-01 -2.14607558e+00] [-2.25905465e+00 -2.06837341e-01 -2.14607558e+00] [-3.76210174e-12 -1.06528675e-12 7.92346744e-12] [ 9.31255073e-12 -1.84521842e-12 -2.61338728e-11] [-5.37103695e-12 -2.78785328e-12 -3.25658389e-11] [ 7.40518757e-12 -1.48053791e-12 9.23505716e-12]] Final stress: [-6.82585979e-02 -5.59674863e-04 4.92755703e-02 -2.45248092e-13 -7.83057708e-13 -6.42220891e-13] Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-2.14607558e+00 2.25905465e+00 -2.06837341e-01] [ 2.14607558e+00 -2.25905465e+00 -2.06837341e-01] [ 2.14607558e+00 2.25905465e+00 2.06837340e-01] [-2.14607558e+00 -2.25905465e+00 2.06837341e-01] [ 2.14607558e+00 -2.25905465e+00 2.06837341e-01] [-2.14607558e+00 2.25905465e+00 2.06837341e-01] [-2.14607558e+00 -2.25905465e+00 -2.06837340e-01] [ 2.14607558e+00 2.25905465e+00 -2.06837341e-01] [ 1.28360655e-11 -1.04853626e-12 -1.35420841e-12] [-2.78508328e-11 -6.31072972e-12 -2.27556862e-12] [ 4.63906691e-12 7.35944639e-12 -9.98812144e-13] [-2.52043941e-11 8.77897754e-12 -1.77324821e-12]] Final stress: [ 4.92755703e-02 -6.82585979e-02 -5.59674863e-04 -4.82203128e-13 -1.71353909e-12 8.72446634e-13] Minimization converged after 10 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 35 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 35 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 16 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 17 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 8 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-5.07626588e-04 1.30146947e-03 -8.08251573e-04] [ 6.93465883e-04 6.94852578e-04 -6.95337790e-04] [-1.42500756e-03 -4.53457503e-04 6.86501578e-04] [-1.61602520e-03 1.72022331e-03 -8.85320363e-03] [ 3.18921097e-04 -1.74303366e-03 8.36920005e-04] [ 3.83330913e-04 -8.30793868e-04 8.42500711e-04] [ 1.53657967e-03 3.67690472e-04 -1.98054672e-04] [ 5.98588295e-04 -4.88606862e-04 3.61440740e-04] [ 1.05381240e-03 -1.31598884e-03 8.52157432e-03] [ 3.72789872e-05 2.24947190e-04 -3.60538921e-04] [-1.47947600e-04 1.70139419e-04 -5.18258335e-04] [-9.25370291e-04 3.52558285e-04 1.84707568e-04]] Final stress: [-1.96066002e-05 -1.84497615e-05 -3.88398029e-05 7.36422146e-06 -3.68011307e-06 8.36285986e-07] Minimization converged after 35 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 42 steps. Final forces: [[-3.76921543e-04 2.16255064e-04 2.40920182e-04] [-1.37591602e-04 3.08696568e-04 1.44770254e-04] [ 9.82680115e-06 -2.35958672e-04 1.22604492e-03] [-2.60936390e-04 1.14743751e-03 -2.06036065e-03] [ 3.83895860e-04 -2.11658537e-04 -2.10439501e-04] [ 1.36691340e-04 -3.00256407e-04 -1.43662089e-04] [-1.94246741e-05 3.35828860e-04 -9.79235569e-04] [-6.55657206e-04 -1.09004028e-03 4.43853042e-05] [ 1.90000464e-04 -1.97461142e-04 1.89510300e-03] [ 7.61165447e-04 6.87913846e-05 -1.91759241e-04] [-2.74066052e-05 4.71529960e-05 8.62661138e-05] [-3.64189142e-06 -8.87873519e-05 -5.20327219e-05]] Final stress: [-9.48045432e-04 -9.38846977e-04 -9.50830367e-04 1.01622041e-04 -1.02231141e-04 -9.96661042e-05] Minimization converged after 38 steps. Minimization converged after 34 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 43 steps. Final forces: [[ 4.90225798e-07 2.03367422e-05 -3.52700236e-04] [-2.31969154e-04 -7.46288722e-06 9.30403853e-05] [-8.90174121e-05 -2.28505101e-05 1.89610774e-05] [ 1.56958742e-04 1.65978002e-04 -1.26061790e-05] [ 1.50693506e-05 3.59542930e-05 1.97632789e-04] [ 1.89894710e-04 -1.53030004e-04 -1.73560919e-04] [ 9.75106272e-05 2.04458865e-05 -2.23670207e-05] [-5.12159286e-04 2.83285858e-04 -6.77124798e-05] [-4.65202343e-06 8.04847221e-05 -2.65991087e-06] [ 4.11928127e-04 1.85086186e-05 4.05679652e-05] [-2.84502375e-05 -4.80594166e-04 1.39733660e-04] [-5.60366929e-06 3.89434448e-05 1.41670869e-04]] Final stress: [-9.56412361e-04 -9.51506464e-04 -9.50487701e-04 -1.00309478e-04 -1.00728458e-04 9.97569949e-05] Minimization converged after 35 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 50 steps. Final forces: [[-1.38337727e-02 -2.86497668e-03 3.00672891e-03] [-1.30317708e-04 4.01786457e-05 2.85960597e-04] [ 4.87966310e-03 -4.85795435e-03 -1.10012901e-03] [-1.38630309e-03 -1.82702673e-04 2.10001793e-05] [ 1.35151724e-02 -2.18544708e-03 6.08096917e-03] [ 2.79685440e-04 4.80102329e-04 1.72649382e-03] [ 1.92737330e-04 3.84862884e-03 4.63606814e-04] [ 1.53930646e-03 -1.18544019e-04 8.27613575e-05] [-5.19580796e-03 -1.03350477e-03 4.05490108e-04] [-2.06288273e-04 3.75584440e-03 -1.57974485e-04] [-1.15067642e-03 4.63037065e-04 -1.57676112e-03] [ 1.49660141e-03 2.65533829e-03 -9.23814634e-03]] Final stress: [-8.07002421e-04 -8.93335790e-04 -9.14875652e-04 1.00072104e-04 8.61341917e-05 9.49794807e-05] Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 34 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 50 steps. Final forces: [[ 2.73489514e-04 4.66678894e-04 -4.65854094e-03] [-3.80354874e-03 -8.66222853e-04 -1.51565837e-02] [ 1.02748006e-03 -3.39885259e-04 -2.19503819e-03] [-3.93427134e-05 9.00555594e-04 1.83573173e-04] [-1.26907173e-03 -9.86989544e-04 1.09747643e-02] [-4.09045069e-03 -6.30938297e-03 1.07676385e-02] [ 1.50182338e-03 7.17607068e-04 3.56968949e-03] [ 3.39210709e-04 2.75802807e-04 -2.34647835e-04] [-3.19975591e-03 6.70819622e-03 6.73262964e-04] [ 1.42898314e-04 -1.74491880e-04 -1.81013212e-03] [ 8.73235737e-04 -5.22396661e-04 3.77490091e-03] [ 8.24403206e-03 1.30528580e-04 -5.88888657e-03]] Final stress: [-9.38165953e-04 -9.13706922e-04 -8.11305369e-04 -9.36443320e-05 -9.05359695e-05 9.64251817e-05] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-1.37863810e-05 -3.49214066e-06 -1.61372379e-04] [ 1.87628407e-04 6.14402518e-05 6.32771393e-06] [ 3.37403687e-04 -3.36272637e-04 3.37674269e-04] [ 2.32335348e-04 8.23893471e-05 -2.74754389e-04] [ 2.39706773e-04 2.35021893e-05 7.24631819e-05] [-7.05730555e-05 6.42467842e-05 -9.81339519e-05] [-3.37403687e-04 3.36272637e-04 -3.37674269e-04] [ 5.24923824e-05 2.47344067e-04 3.84608602e-04] [-2.84827730e-04 -3.29733414e-04 -1.09854214e-04] [-2.25920392e-04 -2.00100487e-05 8.89091968e-05] [-3.04289852e-04 -3.14185091e-05 1.16367391e-04] [ 1.87234501e-04 -9.42685269e-05 -2.45611528e-05]] Final stress: [ 1.98341361e-07 -1.51131497e-06 -2.91354254e-06 4.71125765e-07 -5.64863873e-07 1.09524890e-07] Minimization converged after 38 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 18 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-4.50283524e-01 2.38058972e+00 -3.90641349e-01] [ 4.50283524e-01 -2.38058972e+00 -3.90641349e-01] [ 4.50283524e-01 2.38058972e+00 3.90641349e-01] [-4.50283524e-01 -2.38058972e+00 3.90641349e-01] [ 4.50283524e-01 -2.38058972e+00 3.90641349e-01] [-4.50283524e-01 2.38058972e+00 3.90641349e-01] [-4.50283524e-01 -2.38058972e+00 -3.90641349e-01] [ 4.50283524e-01 2.38058972e+00 -3.90641349e-01] [ 4.69078942e-12 -2.33766981e-11 -2.04759994e-12] [-4.20798119e-12 -4.31144009e-12 -1.13159482e-13] [ 4.76546580e-12 2.39126496e-11 -2.08805195e-12] [-3.73320819e-12 5.84421400e-12 3.04062331e-14]] Final stress: [-6.39547850e-03 -8.04938885e-02 -9.20225819e-04 6.21762459e-14 -2.18440909e-14 -1.24489323e-12] Minimization converged after 6 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.38058972e+00 -3.90641349e-01 -4.50283525e-01] [-2.38058972e+00 3.90641349e-01 -4.50283525e-01] [-2.38058972e+00 -3.90641349e-01 4.50283524e-01] [ 2.38058972e+00 3.90641349e-01 4.50283524e-01] [-2.38058972e+00 3.90641349e-01 4.50283525e-01] [ 2.38058972e+00 -3.90641349e-01 4.50283525e-01] [ 2.38058972e+00 3.90641349e-01 -4.50283524e-01] [-2.38058972e+00 -3.90641349e-01 -4.50283524e-01] [-1.98114858e-11 -1.70143066e-12 3.65851793e-12] [ 6.71351863e-12 1.22957200e-13 -3.49364981e-12] [-3.58069130e-12 -1.68962067e-13 -4.27891056e-12] [ 2.36359821e-11 -2.09320061e-12 4.96444552e-12]] Final stress: [-8.04938885e-02 -9.20225819e-04 -6.39547851e-03 4.88931342e-14 -2.91625549e-12 1.55835777e-12] Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-3.90641349e-01 -4.50283524e-01 2.38058972e+00] [ 3.90641349e-01 4.50283524e-01 2.38058972e+00] [ 3.90641349e-01 -4.50283524e-01 -2.38058972e+00] [-3.90641349e-01 4.50283524e-01 -2.38058972e+00] [ 3.90641349e-01 4.50283524e-01 -2.38058972e+00] [-3.90641349e-01 -4.50283524e-01 -2.38058972e+00] [-3.90641349e-01 4.50283524e-01 2.38058972e+00] [ 3.90641349e-01 -4.50283524e-01 2.38058972e+00] [-2.22474816e-12 4.82369700e-12 -2.57966981e-11] [-2.12067863e-12 5.03386222e-12 2.39483988e-11] [-5.03902475e-14 -4.04262734e-12 4.98179276e-12] [-3.25808824e-13 -4.52152205e-12 -1.62359015e-12]] Final stress: [-9.20225819e-04 -6.39547850e-03 -8.04938885e-02 -1.19095034e-12 -6.87492585e-14 -5.43212664e-15] Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 18 steps. Minimization converged after 8 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 16 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 6 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 16 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 8 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 29 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 20 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 23 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 6 steps. Final forces: [[-1.22779168e-01 1.19488396e+00 -3.05532622e-01] [ 1.22778596e-01 -1.19487759e+00 -3.05532513e-01] [ 1.22779239e-01 1.19488435e+00 3.05532668e-01] [-1.22778652e-01 -1.19487648e+00 3.05529982e-01] [ 1.22779168e-01 -1.19488396e+00 3.05532622e-01] [-1.22778596e-01 1.19487759e+00 3.05532513e-01] [-1.22779239e-01 -1.19488435e+00 -3.05532668e-01] [ 1.22778652e-01 1.19487648e+00 -3.05529982e-01] [ 7.69239533e-12 2.96716818e-12 9.94716531e-11] [ 7.31026351e-12 4.52999860e-11 -1.48223489e-10] [ 1.50750523e-11 1.73551395e-10 -2.91259794e-11] [-5.87224713e-13 7.55164820e-11 1.01933129e-10]] Final stress: [-3.36098802e-04 -3.64947996e-02 3.46185596e-03 9.13432381e-10 -1.91317849e-09 4.90786177e-10] Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 18 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 18 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 6 steps. Final forces: [[-3.05529334e-01 -1.22777384e-01 1.19486861e+00] [ 3.05534278e-01 1.22776995e-01 1.19486934e+00] [ 3.05531951e-01 -1.22777723e-01 -1.19487513e+00] [-3.05534567e-01 1.22777811e-01 -1.19487703e+00] [ 3.05529334e-01 1.22777384e-01 -1.19486861e+00] [-3.05534278e-01 -1.22776995e-01 -1.19486934e+00] [-3.05531951e-01 1.22777723e-01 1.19487513e+00] [ 3.05534567e-01 -1.22777811e-01 1.19487703e+00] [ 1.20688015e-10 -7.97313604e-13 1.04752249e-10] [-5.79508108e-11 5.87246918e-12 1.04670939e-10] [-6.72600864e-11 1.04640879e-11 5.13871168e-11] [-1.41629874e-10 4.40426862e-11 -3.26879857e-10]] Final stress: [ 3.46192825e-03 -3.36094973e-04 -3.64945290e-02 8.07912303e-10 4.57220951e-09 1.98916641e-09] Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 6 steps. Final forces: [[ 1.19487677e+00 -3.05531039e-01 -1.22778362e-01] [-1.19487581e+00 3.05530959e-01 -1.22778189e-01] [-1.19487731e+00 -3.05533537e-01 1.22778204e-01] [ 1.19487638e+00 3.05533422e-01 1.22778032e-01] [-1.19487677e+00 3.05531039e-01 1.22778362e-01] [ 1.19487581e+00 -3.05530959e-01 1.22778189e-01] [ 1.19487731e+00 3.05533537e-01 -1.22778204e-01] [-1.19487638e+00 -3.05533421e-01 -1.22778032e-01] [ 1.50277568e-11 1.19256438e-10 8.07309775e-12] [ 8.08404454e-11 -4.26703117e-11 1.14960749e-11] [-2.64237521e-11 -1.39072254e-10 1.37522216e-11] [ 1.71884729e-10 -5.91430238e-11 1.25152944e-11]] Final stress: [-3.64946645e-02 3.46189207e-03 -3.36096890e-04 2.47070117e-11 1.30402738e-09 3.63716271e-09] Minimization converged after 8 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 20 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 16 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 16 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 20 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 20 steps. Minimization converged after 6 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 31 steps. Minimization converged after 30 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]: [[-20683.0645 -17806.99357 -17806.94249 0. 0.00001 -0.00001] [-17806.99357 -20683.08713 -17806.97228 -0.00002 0. -0. ] [-17806.94249 -17806.97228 -20683.06934 0. -0.00001 -0. ] [ 0. -0.00002 0. -1.27674 0.00154 -0.00027] [ 0.00001 0. -0.00001 0.00154 -1.27674 0.0006 ] [ -0.00001 -0. -0. -0.00027 0.0006 -1.27674]] 95%% Error estimate [ASE units]: [[27280879.35426 760834.31418 760834.27262 0. 0.00008 0.00004] [ 760834.31418 27280879.32949 760834.28949 0.00008 0. 0.00002] [ 760834.27262 760834.28949 27280879.34665 0.00004 0.00004 0. ] [ 0. 0.00008 0.00004 7057649.53902 0.05593 0.07361] [ 0.00008 0. 0.00004 0.05593 7057649.53901 0.00512] [ 0.00004 0.00002 0. 0.07361 0.00512 7057649.53887]] WARNING: Maximum standard error estimate (1/2 of the error given by numdifftools) 13640439.677130 is too big compared to maximum elastic constant component 20683.087130 [ASE units] and requested fractional tolerance 0.010000. Maximum deviation from material symmetry [ASE units]: 0.051088 Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.001,_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)) The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 3 steps. Final forces: [[ 3.77521021e+00 3.76526107e+00 3.76364824e+00] [ 2.09380362e+00 -5.23814719e-01 -2.10470924e+00] [-5.32835606e-01 -2.10744056e+00 2.10651966e+00] [-2.09613935e+00 2.10875597e+00 -5.28745368e-01] [-3.77521133e+00 -3.76526215e+00 -3.76364934e+00] [-2.09380045e+00 5.23811466e-01 2.10471207e+00] [ 5.32831852e-01 2.10744230e+00 -2.10651534e+00] [ 2.09614167e+00 -2.10875209e+00 5.28741829e-01] [ 3.56186385e-06 3.31749607e-06 3.42402556e-06] [-2.07613219e-06 7.22090265e-07 -4.17266465e-06] [ 7.48664231e-07 -3.73158965e-06 -2.70967354e-06] [-2.85802151e-06 -1.59175791e-06 9.38784460e-07]] Final stress: [-0.00083724 -0.00053164 -0.00058762 0.01108888 0.01107759 0.01109422] Minimization converged after 17 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 9 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 46 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 2.30139404e-02 -3.99534154e-03 -3.71871621e-03] [ 8.25923406e-05 3.32027481e-03 5.24030429e-04] [-5.10295948e-04 1.44308973e-03 -2.49925476e-04] [-8.00518546e-03 -1.07337134e-02 -2.01995963e-02] [ 1.78615113e-03 1.78462057e-03 1.79236053e-03] [ 9.22069248e-05 -2.46531210e-03 7.47765077e-04] [ 4.17393484e-04 -1.04917919e-03 6.17539680e-04] [ 3.41886282e-03 7.79308949e-04 5.13594418e-04] [ 2.93001035e-03 -2.46068105e-03 2.08256197e-02] [ 3.18551575e-04 -4.63600682e-04 8.67738851e-05] [-2.36371301e-02 1.42344445e-02 -5.71831549e-04] [ 9.29024644e-05 -3.93910536e-04 -3.67614205e-04]] Final stress: [-6.93093378e-05 -3.74381579e-05 -8.09492132e-05 1.48038611e-05 4.17266061e-08 1.55990959e-06] Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 1.08103704e-03 -2.40159118e-04 1.50829055e-04] [ 1.50028144e-03 1.15407545e-04 7.86219272e-05] [-1.39086748e-03 3.46054517e-03 1.63934840e-03] [-7.80418693e-04 -2.35463219e-03 3.67459970e-03] [-1.21503037e-03 -1.52852859e-04 2.46179595e-04] [-8.74230090e-04 -1.66331968e-04 -4.41098604e-04] [-7.93555177e-05 2.75735061e-04 -8.88681584e-04] [ 7.38445934e-04 -3.98221162e-03 1.49693083e-03] [ 1.21117060e-03 7.31723704e-04 -4.43949620e-03] [-3.15628339e-04 2.85761366e-04 1.88719248e-04] [ 5.15583829e-04 5.90467806e-03 -9.16085839e-04] [-3.90988366e-04 -3.87766315e-03 -7.89866543e-04]] Final stress: [-3.10742388e-05 -3.70113280e-05 -1.85929268e-05 9.04315109e-07 1.96238717e-07 -4.15266222e-06] Minimization converged after 40 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 39 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 2.39301226e-04 1.48633486e-04 -1.22912513e-03] [ 9.54231867e-05 9.49044095e-05 -9.51097847e-05] [ 5.40896737e-04 -4.20473534e-05 -2.46891403e-04] [-3.57095656e-04 -9.95627324e-04 2.76624913e-05] [-2.28860869e-04 -3.52555969e-04 1.61103480e-03] [-1.33691236e-04 -1.28610854e-04 -3.46996663e-04] [-4.82415789e-05 2.08857029e-04 -2.49703244e-04] [ 6.31880922e-05 1.04294141e-03 -7.48396768e-05] [-5.48930063e-04 -1.15481420e-04 9.07236973e-05] [ 2.60800629e-05 -1.35575005e-05 1.35202557e-04] [ 3.62370455e-04 -5.13783936e-05 7.59952026e-04] [-1.04403572e-05 2.03922483e-04 -3.81909672e-04]] Final stress: [ 3.02106419e-07 -8.86373786e-06 6.61441142e-06 -2.60754538e-07 -1.20899184e-06 -4.99460641e-07] Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 16 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 16 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 16 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 16 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 18 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.13799415e-01 1.91113257e+00 5.80612495e-03] [-2.13799415e-01 -1.91113256e+00 5.80612546e-03] [-2.13799415e-01 1.91113256e+00 -5.80612546e-03] [ 2.13799416e-01 -1.91113255e+00 -5.80612598e-03] [-2.13799415e-01 -1.91113257e+00 -5.80612491e-03] [ 2.13799415e-01 1.91113256e+00 -5.80612546e-03] [ 2.13799415e-01 -1.91113256e+00 5.80612546e-03] [-2.13799416e-01 1.91113255e+00 5.80612598e-03] [-8.89939511e-12 6.87478217e-11 6.10728482e-12] [-5.14533277e-11 3.97433197e-10 -3.45905526e-11] [ 7.09707293e-12 5.55007151e-11 -4.86030660e-12] [ 5.87263571e-12 4.64013272e-11 4.11511103e-12]] Final stress: [-5.23808932e-03 -5.12577681e-02 1.52982627e-05 1.35588161e-13 -5.04184830e-13 2.34321423e-11] Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 1.91113257e+00 5.80612625e-03 2.13799417e-01] [-1.91113254e+00 -5.80612730e-03 2.13799418e-01] [-1.91113254e+00 5.80612857e-03 -2.13799421e-01] [ 1.91113252e+00 -5.80612914e-03 -2.13799422e-01] [-1.91113257e+00 -5.80612622e-03 -2.13799417e-01] [ 1.91113254e+00 5.80612730e-03 -2.13799418e-01] [ 1.91113254e+00 -5.80612857e-03 2.13799421e-01] [-1.91113253e+00 5.80612911e-03 2.13799422e-01] [ 2.94000380e-11 2.70360123e-12 -3.92552657e-12] [ 3.14026138e-10 2.74681111e-11 4.01563782e-11] [ 3.16937809e-10 -2.76481338e-11 -4.11627676e-11] [ 4.28697078e-11 -3.67206265e-12 5.35876898e-12]] Final stress: [-5.12577676e-02 1.52982689e-05 -5.23808933e-03 -2.47680984e-13 3.60553990e-11 3.12582791e-11] Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 5.80612741e-03 2.13799420e-01 1.91113255e+00] [-5.80612791e-03 -2.13799420e-01 1.91113254e+00] [-5.80612844e-03 2.13799420e-01 -1.91113253e+00] [ 5.80612786e-03 -2.13799420e-01 -1.91113254e+00] [-5.80612738e-03 -2.13799420e-01 -1.91113255e+00] [ 5.80612790e-03 2.13799420e-01 -1.91113254e+00] [ 5.80612845e-03 -2.13799420e-01 1.91113253e+00] [-5.80612786e-03 2.13799420e-01 1.91113254e+00] [ 3.43151896e-12 -4.84029483e-12 3.75290909e-11] [-6.44996556e-12 9.52116164e-12 7.45998818e-11] [ 7.07631176e-12 1.02201025e-11 7.96411825e-11] [-2.89454155e-11 -4.32285596e-11 3.33074235e-10]] Final stress: [ 1.52982692e-05 -5.23808933e-03 -5.12577676e-02 2.44540675e-11 -5.28487845e-13 -4.86229741e-13] Minimization converged after 38 steps. Minimization converged after 40 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 38 steps. Minimization converged after 40 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 4.54700644e-02 2.67091337e+00 -8.43932349e-02] [-4.54700615e-02 -2.67091339e+00 -8.43932364e-02] [-4.54700613e-02 2.67091338e+00 8.43932363e-02] [ 4.54700643e-02 -2.67091337e+00 8.43932349e-02] [-4.54700643e-02 -2.67091337e+00 8.43932349e-02] [ 4.54700616e-02 2.67091339e+00 8.43932364e-02] [ 4.54700613e-02 -2.67091338e+00 -8.43932363e-02] [-4.54700643e-02 2.67091337e+00 -8.43932349e-02] [-4.09409728e-11 3.16123010e-10 2.86735245e-11] [-2.78728984e-11 2.14057883e-10 -1.91692079e-11] [ 4.80693263e-12 4.64930316e-11 -4.04366818e-12] [ 1.39856460e-11 1.23012711e-10 1.12469895e-11]] Final stress: [-4.66374202e-03 -7.48810671e-02 -2.29289756e-04 -2.15320504e-11 -1.28725361e-13 8.74248990e-12] Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.67091329e+00 -8.43932195e-02 4.54700909e-02] [-2.67091329e+00 8.43932195e-02 4.54700910e-02] [-2.67091329e+00 -8.43932196e-02 -4.54700909e-02] [ 2.67091329e+00 8.43932196e-02 -4.54700909e-02] [-2.67091329e+00 8.43932196e-02 -4.54700909e-02] [ 2.67091329e+00 -8.43932196e-02 -4.54700910e-02] [ 2.67091329e+00 8.43932196e-02 4.54700909e-02] [-2.67091329e+00 -8.43932196e-02 4.54700909e-02] [-1.84552373e-11 -1.61159974e-12 2.69664846e-12] [-7.16087190e-11 -6.42083609e-12 -8.63198402e-12] [ 6.86097845e-11 -6.12916662e-12 -8.47047432e-12] [-8.08055844e-11 7.28819782e-12 -9.99178518e-12]] Final stress: [-7.48810642e-02 -2.29289712e-04 -4.66374211e-03 -1.08458931e-14 -4.55171170e-13 -2.86159120e-13] Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-8.43932520e-02 4.54700341e-02 2.67091346e+00] [ 8.43932520e-02 -4.54700341e-02 2.67091346e+00] [ 8.43932520e-02 4.54700341e-02 -2.67091346e+00] [-8.43932520e-02 -4.54700341e-02 -2.67091346e+00] [ 8.43932520e-02 -4.54700341e-02 -2.67091346e+00] [-8.43932520e-02 4.54700341e-02 -2.67091346e+00] [-8.43932520e-02 -4.54700341e-02 2.67091346e+00] [ 8.43932520e-02 4.54700341e-02 2.67091346e+00] [-1.09663667e-12 1.87816429e-12 -1.24664723e-11] [ 7.59016461e-12 -1.01439968e-11 -8.40731929e-11] [-9.93638505e-12 -1.35312594e-11 -1.10599085e-10] [-3.78017062e-12 -4.96218344e-12 4.21371826e-11]] Final stress: [-2.29289801e-04 -4.66374193e-03 -7.48810700e-02 -5.76632557e-13 -1.15860739e-13 -1.77942452e-14] Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 35 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 38 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.01004706e-01 3.29330830e-02 2.30451847e+00] [ 1.01004706e-01 -3.29330831e-02 2.30451847e+00] [ 1.01004706e-01 3.29330830e-02 -2.30451847e+00] [-1.01004706e-01 -3.29330831e-02 -2.30451847e+00] [ 1.01004706e-01 -3.29330830e-02 -2.30451847e+00] [-1.01004706e-01 3.29330831e-02 -2.30451847e+00] [-1.01004706e-01 -3.29330830e-02 2.30451847e+00] [ 1.01004706e-01 3.29330831e-02 2.30451847e+00] [ 7.25892957e-12 -1.02014786e-11 8.27256041e-11] [ 1.49406043e-11 -2.16874574e-11 -1.73660419e-10] [-9.13361053e-12 -1.33826838e-11 -1.07058584e-10] [-9.88331639e-12 -1.42876544e-11 1.13920873e-10]] Final stress: [-2.63595849e-04 -5.21696903e-03 -6.58474854e-02 -1.99590398e-13 3.37292846e-13 -2.10121219e-15] Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 3.38426775e-02 2.81252742e+00 -8.69390920e-02] [-3.38426775e-02 -2.81252742e+00 -8.69390920e-02] [-3.38426775e-02 2.81252742e+00 8.69390920e-02] [ 3.38426775e-02 -2.81252742e+00 8.69390920e-02] [-3.38426775e-02 -2.81252742e+00 8.69390920e-02] [ 3.38426775e-02 2.81252742e+00 8.69390920e-02] [ 3.38426775e-02 -2.81252742e+00 -8.69390920e-02] [-3.38426775e-02 2.81252742e+00 -8.69390920e-02] [ 7.73187070e-13 -2.43504869e-12 -2.45963840e-13] [-1.08042741e-12 9.75020065e-12 -7.66164909e-13] [-8.20710166e-12 -6.45645759e-11 5.95551386e-12] [-6.48359144e-12 -5.55693269e-11 -5.00648134e-12]] Final stress: [-4.43131560e-03 -7.86967373e-02 -2.38039708e-04 -8.17188324e-14 -3.29734336e-15 -3.97013978e-14] Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.81252742e+00 -8.69390925e-02 3.38426766e-02] [-2.81252743e+00 8.69390924e-02 3.38426774e-02] [-2.81252744e+00 -8.69390938e-02 -3.38426739e-02] [ 2.81252744e+00 8.69390938e-02 -3.38426739e-02] [-2.81252742e+00 8.69390925e-02 -3.38426766e-02] [ 2.81252743e+00 -8.69390924e-02 -3.38426774e-02] [ 2.81252744e+00 8.69390938e-02 3.38426739e-02] [-2.81252744e+00 -8.69390938e-02 3.38426739e-02] [ 8.55397975e-11 7.86321008e-12 -1.14694643e-11] [ 5.86286575e-12 6.78124223e-13 5.62605518e-14] [ 1.04883879e-10 -9.28433719e-12 -1.34872807e-11] [ 4.79705164e-12 -1.48492330e-13 -5.70099523e-14]] Final stress: [-7.86967375e-02 -2.38039711e-04 -4.43131559e-03 -5.02633429e-13 -8.26818984e-12 -2.07866321e-11] Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.30451839e+00 -1.01004693e-01 3.29331060e-02] [-2.30451839e+00 1.01004693e-01 3.29331060e-02] [-2.30451839e+00 -1.01004693e-01 -3.29331060e-02] [ 2.30451839e+00 1.01004693e-01 -3.29331060e-02] [-2.30451839e+00 1.01004693e-01 -3.29331060e-02] [ 2.30451839e+00 -1.01004693e-01 -3.29331059e-02] [ 2.30451839e+00 1.01004693e-01 3.29331060e-02] [-2.30451839e+00 -1.01004693e-01 3.29331060e-02] [ 4.22111235e-11 3.80671883e-12 -5.19490007e-12] [-4.87434537e-11 -4.09738909e-12 -6.20617446e-12] [ 1.42237555e-10 -1.23480531e-11 -1.77744763e-11] [-1.29988020e-10 1.12793941e-11 -1.60466918e-11]] Final stress: [-6.58474829e-02 -2.63595814e-04 -5.21696908e-03 -3.70570586e-15 -4.64018762e-13 1.19273970e-13] Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-8.69391026e-02 3.38426593e-02 2.81252745e+00] [ 8.69391026e-02 -3.38426592e-02 2.81252745e+00] [ 8.69391024e-02 3.38426600e-02 -2.81252746e+00] [-8.69391024e-02 -3.38426600e-02 -2.81252746e+00] [ 8.69391026e-02 -3.38426592e-02 -2.81252745e+00] [-8.69391026e-02 3.38426592e-02 -2.81252745e+00] [-8.69391024e-02 -3.38426600e-02 2.81252746e+00] [ 8.69391024e-02 3.38426600e-02 2.81252746e+00] [ 1.24686095e-11 -1.75748027e-11 1.35127687e-10] [ 3.88380994e-12 -6.06170669e-12 -4.12061496e-11] [ 1.63835612e-12 1.57474034e-12 1.64830372e-11] [-9.49625101e-12 -1.38055123e-11 1.05466968e-10]] Final stress: [-2.38039737e-04 -4.43131555e-03 -7.86967386e-02 1.42225164e-13 4.88266998e-14 -1.04551339e-12] Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 3.29330830e-02 2.30451847e+00 -1.01004706e-01] [-3.29330831e-02 -2.30451847e+00 -1.01004706e-01] [-3.29330831e-02 2.30451847e+00 1.01004706e-01] [ 3.29330830e-02 -2.30451847e+00 1.01004706e-01] [-3.29330830e-02 -2.30451847e+00 1.01004706e-01] [ 3.29330831e-02 2.30451847e+00 1.01004706e-01] [ 3.29330831e-02 -2.30451847e+00 -1.01004706e-01] [-3.29330830e-02 2.30451847e+00 -1.01004706e-01] [-4.35051994e-12 3.59580317e-11 3.24399362e-12] [-1.38463824e-11 1.09451781e-10 -9.45173106e-12] [-1.74683878e-11 -1.40139012e-10 1.21459648e-11] [-1.34473266e-11 -1.07740927e-10 -9.21109022e-12]] Final stress: [-5.21696903e-03 -6.58474854e-02 -2.63595849e-04 4.12026411e-13 -7.81595020e-15 8.30224615e-14] Minimization converged after 9 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 41 steps. Final forces: [[ 4.46022205e-04 1.22197167e-05 9.55463169e-06] [ 2.53603723e-04 5.48367084e-04 -2.51338388e-04] [ 1.18769793e-04 -5.42054555e-04 -5.83598420e-04] [-3.38442778e-03 6.90944770e-04 -2.36515244e-03] [-5.09311778e-04 -6.77115913e-06 -1.05338872e-05] [-2.51907890e-04 -5.06977762e-04 2.87671631e-04] [-1.07813500e-04 4.94660656e-04 4.96300630e-04] [ 1.30385058e-03 -6.16358037e-04 7.39660550e-04] [ 1.63829683e-04 -2.04875035e-04 1.52632315e-03] [ 1.93579913e-03 2.20402470e-04 2.21992089e-04] [ 2.69960926e-05 -1.21386407e-04 -5.72625530e-05] [ 4.58974312e-06 3.18282585e-05 -1.36169863e-05]] Final stress: [-9.26798923e-04 -9.31598560e-04 -9.54840427e-04 9.99638465e-05 -9.73820989e-05 -9.61312373e-05] Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-3.82873928e-04 -3.83565158e-04 -3.81606559e-04] [-1.69126604e-02 2.05217472e-03 -2.89463357e-03] [-3.10074947e-04 -3.97388704e-04 3.22235980e-04] [-2.18104983e-04 -1.46648148e-03 -2.11573981e-04] [ 3.82873928e-04 3.83565158e-04 3.81606559e-04] [-1.02694483e-05 1.20270015e-04 4.33590064e-04] [ 2.12130035e-04 6.66300804e-04 5.16076340e-05] [ 2.83477850e-03 -1.69365688e-03 2.23045103e-02] [-1.64735317e-03 1.87835925e-03 -2.24474495e-02] [-8.07329269e-04 -3.34872931e-04 4.49066676e-04] [ 2.38506065e-04 1.20272351e-03 -2.30578207e-04] [ 1.66203776e-02 -2.02742832e-03 2.22322459e-03]] Final stress: [-6.43695821e-05 -5.27703998e-06 -8.42986116e-05 1.00480700e-05 -1.65847521e-05 7.22989952e-06] Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 36 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.32788899e-01 -3.22419633e-02 2.80493562e+00] [ 1.32788898e-01 3.22419626e-02 2.80493563e+00] [ 1.32788898e-01 -3.22419619e-02 -2.80493563e+00] [-1.32788898e-01 3.22419626e-02 -2.80493563e+00] [ 1.32788899e-01 3.22419633e-02 -2.80493562e+00] [-1.32788898e-01 -3.22419626e-02 -2.80493563e+00] [-1.32788898e-01 3.22419619e-02 2.80493563e+00] [ 1.32788898e-01 -3.22419626e-02 2.80493563e+00] [ 7.38180350e-12 -1.30703504e-11 7.55950857e-11] [ 2.73131517e-12 -7.12441217e-12 -2.42483811e-11] [-1.47268309e-12 -9.12048215e-13 -2.15463203e-11] [-9.57094126e-12 -1.17419130e-11 1.10836895e-10]] Final stress: [-3.59523305e-04 -4.60115518e-03 -8.02197472e-02 -1.13507731e-11 1.84852604e-13 -9.41957408e-13] Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 3.94321862e-02 2.80183917e+00 -8.35194603e-02] [-3.94321839e-02 -2.80183915e+00 -8.35194608e-02] [-3.94321839e-02 2.80183915e+00 8.35194608e-02] [ 3.94321817e-02 -2.80183912e+00 8.35194612e-02] [-3.94321862e-02 -2.80183917e+00 8.35194603e-02] [ 3.94321840e-02 2.80183915e+00 8.35194608e-02] [ 3.94321840e-02 -2.80183915e+00 -8.35194608e-02] [-3.94321817e-02 2.80183912e+00 -8.35194612e-02] [-9.14399112e-12 7.43041184e-11 6.78233424e-12] [-7.32781891e-12 5.97348837e-11 -5.36805322e-12] [-7.40507655e-12 -6.08195716e-11 5.58073032e-12] [-3.48437945e-12 -2.97784020e-11 -2.60175215e-12]] Final stress: [-4.45294632e-03 -7.82916679e-02 -2.27977633e-04 -1.13238661e-13 3.02598818e-12 5.34754898e-11] Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.80183913e+00 -8.35194510e-02 3.94322017e-02] [-2.80183910e+00 8.35194516e-02 3.94321985e-02] [-2.80183911e+00 -8.35194514e-02 -3.94321995e-02] [ 2.80183912e+00 8.35194512e-02 -3.94322007e-02] [-2.80183913e+00 8.35194510e-02 -3.94322017e-02] [ 2.80183910e+00 -8.35194516e-02 -3.94321985e-02] [ 2.80183911e+00 8.35194514e-02 3.94321995e-02] [-2.80183912e+00 -8.35194512e-02 3.94322007e-02] [ 4.63098448e-11 4.24331403e-12 -5.47709100e-12] [-5.22950572e-11 -4.68108885e-12 -6.14536200e-12] [ 9.70890035e-11 -8.64010252e-12 -1.15213672e-11] [-7.52411466e-11 6.88035739e-12 -8.86524187e-12]] Final stress: [-7.82916668e-02 -2.27977607e-04 -4.45294636e-03 3.01862799e-12 2.48601854e-11 6.94643959e-14] Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 40 steps. Minimization converged after 43 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.80493564e+00 -1.32788901e-01 -3.22419675e-02] [-2.80493565e+00 1.32788901e-01 -3.22419661e-02] [-2.80493564e+00 -1.32788901e-01 3.22419668e-02] [ 2.80493564e+00 1.32788901e-01 3.22419669e-02] [-2.80493564e+00 1.32788901e-01 3.22419676e-02] [ 2.80493565e+00 -1.32788901e-01 3.22419662e-02] [ 2.80493564e+00 1.32788901e-01 -3.22419668e-02] [-2.80493564e+00 -1.32788901e-01 -3.22419668e-02] [ 7.87956367e-11 7.65243424e-12 -1.36288758e-11] [-2.75894863e-11 -2.08337514e-12 -2.31728525e-12] [ 1.11904930e-10 -9.66628166e-12 -1.15961407e-11] [-2.47544207e-11 2.80729606e-12 -6.87438995e-12]] Final stress: [-8.02197477e-02 -3.59523313e-04 -4.60115516e-03 -9.63543078e-13 -1.14595260e-11 7.35114239e-14] Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-8.35194653e-02 3.94321781e-02 2.80183918e+00] [ 8.35194683e-02 -3.94321701e-02 2.80183917e+00] [ 8.35194662e-02 3.94321737e-02 -2.80183913e+00] [-8.35194680e-02 -3.94321713e-02 -2.80183919e+00] [ 8.35194654e-02 -3.94321781e-02 -2.80183918e+00] [-8.35194683e-02 3.94321701e-02 -2.80183917e+00] [-8.35194662e-02 -3.94321737e-02 2.80183913e+00] [ 8.35194680e-02 3.94321713e-02 2.80183919e+00] [ 6.28594399e-13 -4.80226969e-13 6.04094552e-12] [ 7.06625036e-12 -9.67034786e-12 -7.81943399e-11] [-4.16479351e-12 -5.72517034e-12 -4.75406381e-11] [-3.33827410e-12 -4.52808624e-12 3.76365605e-11]] Final stress: [-2.27977650e-04 -4.45294630e-03 -7.82916687e-02 6.69900643e-11 -3.51806314e-11 2.19863157e-12] Minimization converged after 41 steps. Minimization converged after 42 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-3.22419684e-02 2.80493563e+00 -1.32788903e-01] [ 3.22419684e-02 -2.80493563e+00 -1.32788903e-01] [ 3.22419684e-02 2.80493563e+00 1.32788903e-01] [-3.22419684e-02 -2.80493563e+00 1.32788903e-01] [ 3.22419684e-02 -2.80493563e+00 1.32788903e-01] [-3.22419684e-02 2.80493563e+00 1.32788903e-01] [-3.22419684e-02 -2.80493563e+00 -1.32788903e-01] [ 3.22419684e-02 2.80493563e+00 -1.32788903e-01] [-7.92577115e-12 5.71867016e-11 5.39782455e-12] [ 5.12284659e-13 2.05797601e-11 -1.54605495e-12] [-5.85265170e-12 -4.43538539e-11 4.08267864e-12] [-2.07378559e-12 -2.67823541e-11 -2.16170137e-12]] Final stress: [-4.60115520e-03 -8.02197474e-02 -3.59523318e-04 1.82010935e-14 -1.34509426e-15 8.03249364e-16] Minimization converged after 9 steps. Minimization converged after 39 steps. Minimization converged after 28 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 42 steps. Minimization converged after 41 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 54 steps. Final forces: [[ 1.24173130e-04 -1.92294475e-03 8.03830457e-04] [ 1.45807148e-03 1.85856284e-03 -4.14981230e-06] [-3.57248789e-05 3.14487347e-05 -1.13465744e-05] [ 7.43445327e-05 4.22652273e-04 -1.14885201e-04] [-1.54471911e-04 2.13647790e-03 -6.08716455e-04] [-1.58953421e-03 -1.29875978e-03 8.99523799e-05] [-4.56755198e-05 -3.08403012e-05 5.47603298e-05] [-7.46995831e-05 -3.15264262e-04 4.41672431e-05] [ 3.55994226e-05 -4.19523045e-04 6.94942841e-05] [ 3.75343587e-05 -2.11253878e-04 -1.44024037e-04] [-5.20496533e-05 -1.76312782e-04 2.35752107e-05] [ 2.22432840e-04 -7.42429499e-05 -2.02657826e-04]] Final stress: [-9.31098758e-04 -9.13618255e-04 -9.44889800e-04 -9.94973515e-05 -9.75161773e-05 9.55390321e-05] Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 6.59131683e-04 -1.49066268e-03 -5.01618681e-05] [ 5.83729993e-04 1.21512035e-04 -5.67007457e-04] [ 4.61071890e-04 -1.38070284e-03 1.41332578e-03] [ 8.75023757e-05 1.44538010e-04 7.65733514e-04] [-5.56426389e-04 1.49356368e-03 -6.37263231e-04] [-8.38364112e-04 -4.10747297e-04 -4.16823264e-05] [ 1.77064341e-03 1.57700339e-03 -1.43655551e-03] [ 8.82680131e-05 1.42820692e-04 -5.31694344e-04] [-2.40748569e-03 -4.83659251e-04 -2.10809439e-04] [-7.30528920e-05 -1.03178871e-04 -4.64364029e-04] [-2.96524027e-05 1.00277866e-04 1.15178913e-03] [ 2.54634118e-04 2.89235262e-04 6.08689784e-04]] Final stress: [-1.52897473e-05 1.09710465e-05 2.84939532e-06 -1.52249159e-07 1.52358634e-06 -2.07891580e-06] Minimization converged after 38 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 2.95250892e-04 -1.24967240e-05 -4.03637800e-07] [-1.61084106e-03 -1.08504954e-04 -3.84441941e-05] [ 1.62221703e-04 -1.62910656e-04 -1.19553970e-03] [-5.08011259e-04 -3.88687698e-03 6.96023246e-04] [-2.11505825e-04 -5.58081469e-05 -4.35412995e-05] [ 1.48850219e-03 1.11250526e-04 5.69561966e-05] [-5.14305138e-05 6.66274165e-05 8.15541713e-04] [ 3.27637462e-04 1.46926373e-04 -3.07707857e-04] [-8.47999498e-05 -7.85755321e-05 -1.10828520e-04] [-1.10791189e-04 9.62832400e-05 3.79997984e-04] [ 9.66287298e-05 3.80825548e-03 -3.44370452e-04] [ 2.07138818e-04 7.58299604e-05 9.23165174e-05]] Final stress: [-1.33918499e-05 -1.91814010e-05 -8.40014672e-06 7.38474143e-07 2.35540017e-07 8.13740674e-07] Minimization converged after 37 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 36 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.16116587e-01 -1.17913587e-02 2.85648537e+00] [ 1.16116587e-01 1.17913587e-02 2.85648537e+00] [ 1.16116587e-01 -1.17913588e-02 -2.85648537e+00] [-1.16116587e-01 1.17913587e-02 -2.85648537e+00] [ 1.16116587e-01 1.17913587e-02 -2.85648537e+00] [-1.16116587e-01 -1.17913587e-02 -2.85648537e+00] [-1.16116587e-01 1.17913588e-02 2.85648537e+00] [ 1.16116587e-01 -1.17913587e-02 2.85648537e+00] [ 3.75184606e-12 -5.65050784e-12 3.78677090e-11] [ 3.22532279e-12 -4.54536409e-12 -3.35196315e-11] [-2.36927145e-12 -1.80117032e-12 -2.94460012e-11] [-2.29644082e-12 -1.14688814e-12 3.00941494e-11]] Final stress: [-3.16677840e-04 -4.42408510e-03 -8.09276654e-02 2.02089274e-13 9.47090348e-14 1.67942617e-14] Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 5.34728369e-02 2.65049513e+00 -7.93478195e-02] [-5.34728388e-02 -2.65049519e+00 -7.93478203e-02] [-5.34728388e-02 2.65049519e+00 7.93478203e-02] [ 5.34728406e-02 -2.65049525e+00 7.93478211e-02] [-5.34728369e-02 -2.65049513e+00 7.93478195e-02] [ 5.34728388e-02 2.65049519e+00 7.93478202e-02] [ 5.34728388e-02 -2.65049519e+00 -7.93478203e-02] [-5.34728406e-02 2.65049525e+00 -7.93478211e-02] [-2.44895909e-11 1.86442835e-10 1.66944123e-11] [-2.49146120e-11 1.90218508e-10 -1.68106640e-11] [ 2.09388062e-13 8.12394596e-12 -6.88976654e-13] [ 4.63065697e-12 4.51081394e-11 4.23328039e-12]] Final stress: [-4.72307219e-03 -7.41718089e-02 -2.12731750e-04 3.79338030e-13 -2.49829486e-12 -1.23185957e-10] Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.65049529e+00 -7.93478602e-02 5.34727667e-02] [-2.65049542e+00 7.93478619e-02 5.34727709e-02] [-2.65049535e+00 -7.93478611e-02 -5.34727688e-02] [ 2.65049535e+00 7.93478611e-02 -5.34727688e-02] [-2.65049529e+00 7.93478603e-02 -5.34727667e-02] [ 2.65049542e+00 -7.93478619e-02 -5.34727709e-02] [ 2.65049535e+00 7.93478611e-02 5.34727688e-02] [-2.65049535e+00 -7.93478611e-02 5.34727688e-02] [ 2.67694089e-10 2.39379488e-11 -3.43893802e-11] [-8.80073792e-12 -7.20895565e-13 -1.90014671e-12] [ 1.45944812e-10 -1.28467792e-11 -1.92033334e-11] [-3.30890870e-12 3.96405131e-13 -1.15490950e-12]] Final stress: [-7.41718147e-02 -2.12731860e-04 -4.72307204e-03 -2.76061796e-12 -1.35068954e-10 2.56744548e-15] Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 37 steps. Minimization converged after 31 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.85648536e+00 -1.16116585e-01 -1.17913559e-02] [-2.85648536e+00 1.16116585e-01 -1.17913559e-02] [-2.85648536e+00 -1.16116585e-01 1.17913559e-02] [ 2.85648536e+00 1.16116585e-01 1.17913559e-02] [-2.85648536e+00 1.16116585e-01 1.17913559e-02] [ 2.85648536e+00 -1.16116585e-01 1.17913559e-02] [ 2.85648536e+00 1.16116585e-01 -1.17913559e-02] [-2.85648536e+00 -1.16116585e-01 -1.17913559e-02] [ 3.97704092e-11 3.80696863e-12 -5.09137177e-12] [-2.68305378e-11 -2.08820461e-12 -1.34975364e-12] [ 1.22220012e-11 -8.00554067e-13 8.87526164e-13] [-2.60798050e-11 2.60189092e-12 -3.90859567e-12]] Final stress: [-8.09276652e-02 -3.16677835e-04 -4.42408510e-03 1.98205533e-14 2.29805764e-13 -2.80706613e-14] Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-7.93478602e-02 5.34727668e-02 2.65049529e+00] [ 7.93478610e-02 -5.34727689e-02 2.65049535e+00] [ 7.93478619e-02 5.34727709e-02 -2.65049542e+00] [-7.93478610e-02 -5.34727689e-02 -2.65049535e+00] [ 7.93478602e-02 -5.34727668e-02 -2.65049529e+00] [-7.93478610e-02 5.34727689e-02 -2.65049535e+00] [-7.93478619e-02 -5.34727709e-02 2.65049542e+00] [ 7.93478610e-02 5.34727689e-02 2.65049535e+00] [ 2.03872474e-11 -2.95583558e-11 2.27827091e-10] [-1.37229117e-12 1.28111410e-12 1.77815540e-11] [ 2.27479147e-12 2.29474773e-12 2.45619081e-11] [-2.13689066e-11 -3.14623466e-11 2.41634712e-10]] Final stress: [-2.12731860e-04 -4.72307204e-03 -7.41718147e-02 -1.34342765e-10 4.25280286e-13 -2.75767518e-12] Minimization converged after 48 steps. Minimization converged after 33 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.17913559e-02 2.85648536e+00 -1.16116585e-01] [ 1.17913559e-02 -2.85648536e+00 -1.16116585e-01] [ 1.17913559e-02 2.85648536e+00 1.16116585e-01] [-1.17913559e-02 -2.85648536e+00 1.16116585e-01] [ 1.17913559e-02 -2.85648536e+00 1.16116585e-01] [-1.17913559e-02 2.85648536e+00 1.16116585e-01] [-1.17913559e-02 -2.85648536e+00 -1.16116585e-01] [ 1.17913559e-02 2.85648536e+00 -1.16116585e-01] [-4.59218774e-12 3.61829403e-11 3.47296497e-12] [ 3.58060803e-13 2.21902496e-11 -1.58036084e-12] [-3.75519060e-12 -2.76811907e-11 2.68139677e-12] [-1.68912107e-12 -2.75868217e-11 -2.18290663e-12]] Final stress: [-4.42408510e-03 -8.09276652e-02 -3.16677835e-04 -2.21972249e-14 1.54912820e-14 1.74340066e-13] Minimization converged after 10 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 37 steps. Minimization converged after 32 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 37 steps. Minimization converged after 32 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-1.55083706e-03 3.54088565e-04 2.28957194e-03] [ 6.48853985e-05 -2.45048393e-04 5.27751177e-04] [ 1.09652683e-06 9.90843319e-04 5.29838780e-04] [-3.73552245e-04 2.99196519e-04 4.41113881e-04] [ 1.10983377e-03 1.11238555e-03 1.11153247e-03] [-2.18783207e-04 3.60141333e-04 -4.20461674e-04] [-5.94385765e-04 -1.18223977e-03 -6.46231301e-05] [ 3.07443748e-04 -2.70771050e-04 4.16170565e-04] [ 2.29200990e-04 3.30484473e-04 -7.84171650e-04] [ 2.29903093e-04 -1.78040747e-03 -1.70089064e-04] [-1.21966744e-04 -4.01625916e-04 1.34573949e-04] [ 9.17161494e-04 4.32952834e-04 -4.01120724e-03]] Final stress: [-1.92039672e-06 -2.14931376e-05 -2.18203112e-05 -1.14132584e-06 -1.84748329e-07 -9.12268624e-07] Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 51 steps. Final forces: [[-1.80495666e-02 -9.92867421e-03 -5.83428036e-03] [-4.95709998e-04 -8.06152865e-04 -2.92026768e-03] [-1.67704790e-04 2.02484907e-03 -3.66263732e-04] [-4.16675476e-03 2.53694420e-04 -1.23096250e-05] [ 2.59039016e-02 7.89440374e-03 4.96468181e-03] [ 5.23458859e-04 2.77962112e-04 2.44361960e-03] [ 1.38867782e-03 8.38921710e-06 4.66975637e-04] [ 1.41685838e-02 1.21418168e-03 8.86769818e-04] [-1.14128745e-03 1.75584417e-04 1.50142809e-04] [-1.06095056e-02 1.03367803e-03 -1.55045752e-03] [-6.61827457e-03 8.74690305e-05 8.41800622e-04] [-7.35818347e-04 -2.23538465e-03 9.29588610e-04]] Final stress: [-6.94498808e-04 -8.48173647e-04 -8.47353103e-04 8.58883042e-05 8.30754276e-05 7.72655817e-05] Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 44 steps. Final forces: [[-4.79281365e-04 4.34300523e-04 4.73396537e-04] [-3.94384866e-05 -4.14867823e-05 -1.49048622e-04] [-3.52054409e-04 -6.41372501e-05 9.29330460e-06] [ 3.69651858e-04 9.10947157e-05 -8.55430008e-04] [ 6.10708819e-04 3.34659299e-04 -5.69490889e-04] [ 4.12564815e-05 3.66458172e-05 1.29729143e-04] [-6.23665966e-05 -1.70448509e-04 -9.99961558e-06] [-3.80343846e-05 2.46170703e-06 3.59864697e-04] [ 4.89792516e-04 -3.68784238e-06 5.47432977e-04] [-3.18299822e-04 -7.41553885e-04 -2.09879461e-05] [-4.83711049e-05 -2.21662364e-05 -3.48373641e-06] [-1.73563505e-04 1.44318443e-04 8.87241592e-05]] Final stress: [-9.45984432e-04 -9.47600730e-04 -9.53953893e-04 1.00553224e-04 9.91258435e-05 9.89973084e-05] Minimization converged after 29 steps. Minimization converged after 30 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.05437112e-01 6.22549798e-03 2.79882895e+00] [ 1.05437117e-01 -6.22548743e-03 2.79882902e+00] [ 1.05437111e-01 6.22550129e-03 -2.79882898e+00] [-1.05437117e-01 -6.22548745e-03 -2.79882902e+00] [ 1.05437112e-01 -6.22549797e-03 -2.79882895e+00] [-1.05437117e-01 6.22548744e-03 -2.79882902e+00] [-1.05437111e-01 -6.22550128e-03 2.79882898e+00] [ 1.05437117e-01 6.22548746e-03 2.79882902e+00] [ 2.75710010e-12 -3.42545436e-12 3.16178195e-11] [ 7.84998455e-12 -1.09640352e-11 -8.64894822e-11] [-5.17171028e-12 -6.84063917e-12 -5.69653213e-11] [-8.15134071e-12 -1.12517495e-11 9.25075572e-11]] Final stress: [-2.85544967e-04 -4.51184678e-03 -7.90421220e-02 -3.22541868e-11 -7.96387596e-11 -2.24801015e-12] Minimization converged after 10 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 9.58015236e-02 2.16523781e+00 -6.40723887e-02] [-9.58014883e-02 -2.16523814e+00 -6.40724098e-02] [-9.58014895e-02 2.16523805e+00 6.40724068e-02] [ 9.58015211e-02 -2.16523799e+00 6.40723946e-02] [-9.58015235e-02 -2.16523781e+00 6.40723887e-02] [ 9.58014884e-02 2.16523814e+00 6.40724098e-02] [ 9.58014894e-02 -2.16523805e+00 -6.40724068e-02] [-9.58015212e-02 2.16523799e+00 -6.40723946e-02] [-3.50333512e-11 2.63557853e-10 2.22940720e-11] [-7.08864217e-11 5.42837553e-10 -4.55747801e-11] [ 5.57065227e-11 4.42809567e-10 -3.71769698e-11] [ 4.71638284e-11 3.79569487e-10 3.21029869e-11]] Final stress: [-5.35122991e-03 -6.07736963e-02 -1.63053018e-04 -2.49823699e-10 2.31058575e-12 -8.41917264e-11] Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.16523624e+00 -6.40721234e-02 9.58020087e-02] [-2.16523640e+00 6.40721289e-02 9.58020064e-02] [-2.16523584e+00 -6.40720899e-02 -9.58020751e-02] [ 2.16523603e+00 6.40720964e-02 -9.58020723e-02] [-2.16523624e+00 6.40721235e-02 -9.58020087e-02] [ 2.16523640e+00 -6.40721289e-02 -9.58020064e-02] [ 2.16523584e+00 6.40720898e-02 9.58020752e-02] [-2.16523603e+00 -6.40720964e-02 9.58020723e-02] [ 5.26043431e-10 4.44167619e-11 -6.78126999e-11] [ 8.04829536e-11 6.96223634e-12 9.55760471e-12] [ 4.79024154e-10 -4.01695066e-11 -6.28463115e-11] [ 3.47305740e-10 -2.90992230e-11 4.33880987e-11]] Final stress: [-6.07736350e-02 -1.63052267e-04 -5.35123095e-03 -3.62749200e-13 -3.60561922e-10 4.90265543e-10] Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 49 steps. Minimization converged after 55 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.79882892e+00 -1.05437093e-01 6.22552786e-03] [-2.79882894e+00 1.05437093e-01 6.22552961e-03] [-2.79882892e+00 -1.05437093e-01 -6.22552788e-03] [ 2.79882894e+00 1.05437093e-01 -6.22552962e-03] [-2.79882892e+00 1.05437093e-01 -6.22552786e-03] [ 2.79882894e+00 -1.05437093e-01 -6.22552961e-03] [ 2.79882892e+00 1.05437093e-01 6.22552789e-03] [-2.79882894e+00 -1.05437093e-01 6.22552962e-03] [ 7.88769050e-11 7.15427717e-12 -1.06671616e-11] [ 1.25852662e-11 1.24389388e-12 1.06434306e-12] [ 5.27833333e-11 -4.63315497e-12 -6.27312091e-12] [-1.41087142e-12 2.87533886e-13 -5.49088552e-13]] Final stress: [-7.90421196e-02 -2.85544911e-04 -4.51184686e-03 -1.18730269e-14 -3.42591406e-11 1.15969590e-13] Minimization converged after 10 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-6.40505064e-02 9.58419558e-02 2.16509390e+00] [ 6.40505247e-02 -9.58419213e-02 2.16509414e+00] [ 6.40505123e-02 9.58419534e-02 -2.16509407e+00] [-6.40505277e-02 -9.58419201e-02 -2.16509423e+00] [ 6.40505064e-02 -9.58419558e-02 -2.16509390e+00] [-6.40505247e-02 9.58419213e-02 -2.16509414e+00] [-6.40505123e-02 -9.58419534e-02 2.16509407e+00] [ 6.40505277e-02 9.58419202e-02 2.16509423e+00] [ 3.45516254e-11 -5.30376576e-11 4.07839540e-10] [-3.25840466e-11 4.86102270e-11 3.87948340e-10] [ 9.60850843e-12 1.27843014e-11 1.11861631e-10] [-3.18152171e-11 -4.99555119e-11 3.78381548e-10]] Final stress: [-1.62996271e-04 -5.35131333e-03 -6.07690015e-02 -8.47897706e-11 -2.55073225e-10 2.33615240e-12] Minimization converged after 44 steps. Minimization converged after 44 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 6.22552545e-03 2.79882892e+00 -1.05437095e-01] [-6.22552011e-03 -2.79882895e+00 -1.05437098e-01] [-6.22552020e-03 2.79882896e+00 1.05437098e-01] [ 6.22552713e-03 -2.79882893e+00 1.05437095e-01] [-6.22552544e-03 -2.79882892e+00 1.05437095e-01] [ 6.22552013e-03 2.79882895e+00 1.05437098e-01] [ 6.22552020e-03 -2.79882896e+00 -1.05437098e-01] [-6.22552713e-03 2.79882893e+00 -1.05437095e-01] [-1.85279292e-11 1.52335379e-10 1.36456610e-11] [-6.68456956e-12 5.19175813e-11 -4.49779103e-12] [-8.18733970e-13 7.90700838e-13 8.92896868e-14] [-3.81944476e-13 -5.17941245e-12 -4.47974990e-13]] Final stress: [-4.51184685e-03 -7.90421199e-02 -2.85544920e-04 -3.99811112e-11 -1.09003746e-12 -1.73498267e-11] Minimization converged after 10 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 40 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 39 steps. Minimization converged after 37 steps. Minimization converged after 40 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-9.08696894e-02 4.01794914e-02 2.53453121e+00] [ 9.08696894e-02 -4.01794913e-02 2.53453122e+00] [ 9.08696894e-02 4.01794914e-02 -2.53453121e+00] [-9.08696894e-02 -4.01794913e-02 -2.53453122e+00] [ 9.08696894e-02 -4.01794914e-02 -2.53453121e+00] [-9.08696894e-02 4.01794913e-02 -2.53453122e+00] [-9.08696894e-02 -4.01794914e-02 2.53453121e+00] [ 9.08696894e-02 4.01794913e-02 2.53453122e+00] [ 6.91385837e-12 -9.81756343e-12 7.78810350e-11] [ 1.44765727e-11 -2.06761552e-11 -1.64454450e-10] [-1.10046972e-11 -1.62438674e-11 -1.27901023e-10] [-1.17769405e-11 -1.71461872e-11 1.35845113e-10]] Final stress: [-2.38866565e-04 -4.94975525e-03 -7.15778870e-02 -2.27155578e-13 -1.85339058e-12 -3.88550844e-15] Minimization converged after 6 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-7.21636272e-01 5.54067234e-01 -1.03275248e-02] [ 7.21636277e-01 -5.54067252e-01 -1.03275273e-02] [ 7.21636265e-01 5.54067247e-01 1.03275280e-02] [-7.21636270e-01 -5.54067265e-01 1.03275304e-02] [ 7.21636272e-01 -5.54067234e-01 1.03275248e-02] [-7.21636277e-01 5.54067252e-01 1.03275273e-02] [-7.21636265e-01 -5.54067247e-01 -1.03275280e-02] [ 7.21636270e-01 5.54067265e-01 -1.03275304e-02] [-3.45379281e-12 -5.85073656e-13 3.06935033e-13] [-1.40658596e-11 -3.73234776e-12 -1.12918008e-12] [ 6.11866113e-12 3.74711373e-12 -9.22983912e-13] [-1.34605660e-11 6.21014351e-12 -8.66751115e-13]] Final stress: [ 1.88012056e-02 -1.51430985e-02 -2.87667003e-05 8.36571843e-15 7.41909428e-12 -4.07974274e-11] Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 5.54067249e-01 -1.03275276e-02 -7.21636274e-01] [-5.54067247e-01 1.03275272e-02 -7.21636274e-01] [-5.54067205e-01 -1.03275240e-02 7.21636260e-01] [ 5.54067220e-01 1.03275260e-02 7.21636265e-01] [-5.54067249e-01 1.03275276e-02 7.21636274e-01] [ 5.54067247e-01 -1.03275272e-02 7.21636274e-01] [ 5.54067205e-01 1.03275240e-02 -7.21636260e-01] [-5.54067220e-01 -1.03275260e-02 -7.21636265e-01] [-2.83129076e-12 -7.30179806e-13 4.94836117e-12] [ 2.18391971e-12 -5.41733325e-13 -7.08011427e-12] [-3.87312404e-12 -1.07714532e-12 -1.36810563e-11] [ 3.03046477e-12 -1.25122135e-12 9.90396654e-12]] Final stress: [-1.51430980e-02 -2.87666964e-05 1.88012056e-02 -3.25347321e-12 -8.66384948e-12 4.95006413e-11] Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.53453121e+00 -9.08696880e-02 4.01794939e-02] [-2.53453121e+00 9.08696880e-02 4.01794939e-02] [-2.53453121e+00 -9.08696880e-02 -4.01794938e-02] [ 2.53453121e+00 9.08696880e-02 -4.01794938e-02] [-2.53453121e+00 9.08696880e-02 -4.01794939e-02] [ 2.53453121e+00 -9.08696880e-02 -4.01794939e-02] [ 2.53453121e+00 9.08696880e-02 4.01794938e-02] [-2.53453121e+00 -9.08696880e-02 4.01794938e-02] [ 1.48910884e-10 1.31039068e-11 -1.88508931e-11] [-1.36261002e-10 -1.17123117e-11 -1.74638082e-11] [ 7.79620812e-11 -6.68143318e-12 -9.97756044e-12] [-1.37079459e-10 1.20558563e-11 -1.73726866e-11]] Final stress: [-7.15778868e-02 -2.38866561e-04 -4.94975525e-03 -5.43953335e-15 -6.82773894e-13 -1.79379933e-12] Minimization converged after 6 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.03275276e-02 -7.21636271e-01 5.54067250e-01] [ 1.03275276e-02 7.21636271e-01 5.54067250e-01] [ 1.03275276e-02 -7.21636271e-01 -5.54067250e-01] [-1.03275276e-02 7.21636271e-01 -5.54067250e-01] [ 1.03275276e-02 7.21636271e-01 -5.54067250e-01] [-1.03275276e-02 -7.21636271e-01 -5.54067250e-01] [-1.03275276e-02 7.21636271e-01 5.54067250e-01] [ 1.03275276e-02 -7.21636271e-01 5.54067250e-01] [-5.33975641e-13 4.17915702e-13 -6.10533846e-12] [-1.05965237e-12 7.82751641e-12 3.27449179e-12] [-6.80511203e-13 -8.54760707e-12 2.32347475e-12] [-1.03294456e-12 -1.38827838e-11 -4.67537120e-12]] Final stress: [-2.87667003e-05 1.88012056e-02 -1.51430985e-02 -7.64058524e-14 1.69604632e-13 -1.05931318e-14] Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 4.01794987e-02 2.53453119e+00 -9.08696853e-02] [-4.01794985e-02 -2.53453120e+00 -9.08696853e-02] [-4.01794985e-02 2.53453120e+00 9.08696853e-02] [ 4.01794987e-02 -2.53453119e+00 9.08696853e-02] [-4.01794987e-02 -2.53453119e+00 9.08696853e-02] [ 4.01794985e-02 2.53453120e+00 9.08696853e-02] [ 4.01794985e-02 -2.53453120e+00 -9.08696853e-02] [-4.01794987e-02 2.53453119e+00 -9.08696853e-02] [-2.43836340e-11 1.92216142e-10 1.68628401e-11] [-9.36410671e-12 7.40270067e-11 -6.38332442e-12] [-1.58840996e-11 -1.26960664e-10 1.11794601e-11] [-1.58536517e-11 -1.23825172e-10 -1.06430975e-11]] Final stress: [-4.94975526e-03 -7.15778863e-02 -2.38866554e-04 -2.48512153e-12 -1.72650548e-14 -2.11242853e-13] Minimization converged after 6 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 37 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 39 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 38 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-5.00418309e-02 -2.82672847e-01 9.22524993e-01] [ 5.00418309e-02 2.82672848e-01 9.22524992e-01] [ 5.00418309e-02 -2.82672847e-01 -9.22524993e-01] [-5.00418309e-02 2.82672848e-01 -9.22524992e-01] [ 5.00418309e-02 2.82672847e-01 -9.22524993e-01] [-5.00418309e-02 -2.82672848e-01 -9.22524992e-01] [-5.00418309e-02 2.82672847e-01 9.22524993e-01] [ 5.00418309e-02 -2.82672848e-01 9.22524992e-01] [-8.00137734e-13 4.13186152e-12 -4.67537120e-12] [-9.65005853e-13 4.55668836e-12 6.19160279e-12] [-2.91155988e-14 -2.62123656e-12 2.95652391e-12] [ 1.14214194e-13 -4.06497058e-12 -6.50324239e-12]] Final stress: [-1.39645294e-04 5.62804144e-03 -2.64223835e-02 -4.40587827e-14 4.24930314e-13 -9.32239430e-14] Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 9.22524993e-01 -5.00418309e-02 -2.82672847e-01] [-9.22524992e-01 5.00418309e-02 -2.82672847e-01] [-9.22524992e-01 -5.00418309e-02 2.82672848e-01] [ 9.22524992e-01 5.00418309e-02 2.82672848e-01] [-9.22524993e-01 5.00418309e-02 2.82672847e-01] [ 9.22524992e-01 -5.00418309e-02 2.82672847e-01] [ 9.22524992e-01 5.00418309e-02 -2.82672848e-01] [-9.22524992e-01 -5.00418309e-02 -2.82672848e-01] [-6.46060982e-12 -9.39720524e-13 4.08363621e-12] [ 4.21263024e-12 1.05748743e-14 -3.23063798e-12] [-5.70299363e-12 1.48631107e-14 -4.42379466e-12] [ 6.39310827e-12 -9.59010649e-13 4.33941771e-12]] Final stress: [-2.64223835e-02 -1.39645294e-04 5.62804144e-03 -2.08513737e-13 6.87645944e-14 1.76225612e-13] Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-2.82672847e-01 9.22524993e-01 -5.00418309e-02] [ 2.82672848e-01 -9.22524992e-01 -5.00418309e-02] [ 2.82672848e-01 9.22524992e-01 5.00418309e-02] [-2.82672847e-01 -9.22524993e-01 5.00418309e-02] [ 2.82672847e-01 -9.22524993e-01 5.00418309e-02] [-2.82672848e-01 9.22524992e-01 5.00418309e-02] [-2.82672848e-01 -9.22524992e-01 -5.00418309e-02] [ 2.82672847e-01 9.22524993e-01 -5.00418309e-02] [ 3.90709687e-12 -6.98720248e-12 -9.64464619e-13] [-4.16100487e-12 -6.58673116e-12 1.10751686e-13] [ 4.53936888e-12 6.25521857e-12 -9.66671188e-13] [-3.29558603e-12 4.77340389e-12 5.09037257e-14]] Final stress: [ 5.62804144e-03 -2.64223835e-02 -1.39645294e-04 3.77378343e-13 -2.79074538e-14 2.47340616e-13] Minimization converged after 9 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-2.84198215e-02 -6.95866672e-01 2.99766537e+00] [ 2.84197815e-02 6.95866788e-01 2.99766513e+00] [ 2.84198215e-02 -6.95866672e-01 -2.99766537e+00] [-2.84197815e-02 6.95866788e-01 -2.99766513e+00] [ 2.84198215e-02 6.95866672e-01 -2.99766537e+00] [-2.84197815e-02 -6.95866788e-01 -2.99766513e+00] [-2.84198215e-02 6.95866672e-01 2.99766537e+00] [ 2.84197815e-02 -6.95866788e-01 2.99766513e+00] [-3.63126196e-13 -7.81685827e-12 -1.37132528e-11] [-2.35786390e-12 1.38957734e-11 9.44710976e-12] [ 4.02983202e-13 -4.92772489e-12 1.14297460e-11] [-2.95521940e-12 -3.28969629e-11 -7.80309151e-12]] Final stress: [-8.63486624e-05 1.74244517e-02 -8.11969911e-02 2.43421699e-13 3.62187641e-10 -8.54283785e-14] Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.99766543e+00 -2.84198257e-02 -6.95866708e-01] [-2.99766541e+00 2.84198238e-02 -6.95866692e-01] [-2.99766543e+00 -2.84198255e-02 6.95866697e-01] [ 2.99766542e+00 2.84198240e-02 6.95866703e-01] [-2.99766543e+00 2.84198257e-02 6.95866708e-01] [ 2.99766541e+00 -2.84198238e-02 6.95866692e-01] [ 2.99766543e+00 2.84198255e-02 -6.95866697e-01] [-2.99766542e+00 -2.84198240e-02 -6.95866703e-01] [-7.19935223e-12 -2.19319007e-12 1.38637990e-11] [-3.57247565e-12 4.09727807e-13 6.64335253e-12] [-7.73470177e-12 -3.24681948e-12 -3.54390961e-11] [ 1.33828504e-11 -3.05411252e-12 1.73033810e-11]] Final stress: [-8.11969966e-02 -8.63487331e-05 1.74244500e-02 -1.69339979e-11 2.00775971e-11 7.76659527e-13] Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-6.95866690e-01 2.99766540e+00 -2.84198235e-02] [ 6.95866723e-01 -2.99766525e+00 -2.84198011e-02] [ 6.95866766e-01 2.99766530e+00 2.84198050e-02] [-6.95866682e-01 -2.99766539e+00 2.84198226e-02] [ 6.95866690e-01 -2.99766540e+00 2.84198235e-02] [-6.95866723e-01 2.99766525e+00 2.84198011e-02] [-6.95866766e-01 -2.99766530e+00 -2.84198050e-02] [ 6.95866682e-01 2.99766539e+00 -2.84198226e-02] [-5.51303447e-12 -6.47315535e-12 2.03864703e-14] [-3.27283756e-11 -1.63307146e-11 -2.19999019e-12] [ 1.09702247e-11 1.21520571e-11 -2.25885977e-12] [-4.02822220e-12 -1.07269749e-12 -5.59413627e-13]] Final stress: [ 1.74244509e-02 -8.11969938e-02 -8.63486976e-05 1.81790487e-10 -3.82943238e-11 -8.14899256e-12] Minimization converged after 10 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 18 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 18 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.001,_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]: [[ 0.00105 -0.0013 -0.0013 0. 0. -0. ] [-0.0013 0.00105 -0.0013 -0. 0. -0. ] [-0.0013 -0.0013 0.00105 -0. -0. -0. ] [ 0. -0. -0. -0.11998 -0. -0. ] [ 0. 0. -0. -0. -0.11998 0. ] [-0. -0. -0. -0. 0. -0.11998]] 95%% Error estimate [ASE units]: [[293292.06768 12191.92741 12191.92903 0. 0. 0. ] [ 12191.92741 293292.07083 12191.92713 0. 0. 0. ] [ 12191.92903 12191.92713 293292.07094 0. 0. 0. ] [ 0. 0. 0. 70577.20257 0.00003 0.00002] [ 0. 0. 0. 0.00003 70577.20257 0. ] [ 0. 0. 0. 0.00002 0. 70577.20257]] WARNING: Maximum standard error estimate (1/2 of the error given by numdifftools) 146646.035468 is too big compared to maximum elastic constant component 0.119983 [ASE units] and requested fractional tolerance 0.010000. Maximum deviation from material symmetry [ASE units]: 0.000000 Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.01,_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)) The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 3 steps. Final forces: [[ 3.77521021e+00 3.76526107e+00 3.76364824e+00] [ 2.09380362e+00 -5.23814719e-01 -2.10470924e+00] [-5.32835606e-01 -2.10744056e+00 2.10651966e+00] [-2.09613935e+00 2.10875597e+00 -5.28745368e-01] [-3.77521133e+00 -3.76526215e+00 -3.76364934e+00] [-2.09380045e+00 5.23811466e-01 2.10471207e+00] [ 5.32831852e-01 2.10744230e+00 -2.10651534e+00] [ 2.09614167e+00 -2.10875209e+00 5.28741829e-01] [ 3.56186385e-06 3.31749607e-06 3.42402556e-06] [-2.07613219e-06 7.22090265e-07 -4.17266465e-06] [ 7.48664231e-07 -3.73158965e-06 -2.70967354e-06] [-2.85802151e-06 -1.59175791e-06 9.38784460e-07]] Final stress: [-0.00083724 -0.00053164 -0.00058762 0.01108888 0.01107759 0.01109422] Minimization converged after 15 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 6 steps. Final forces: [[-3.57673640e-01 9.76638203e-01 -1.92371685e-01] [ 3.57673388e-01 -9.76638438e-01 -1.92374094e-01] [ 3.57673551e-01 9.76638287e-01 1.92372537e-01] [-3.57673302e-01 -9.76638520e-01 1.92374921e-01] [ 3.57673282e-01 -9.76638538e-01 1.92375109e-01] [-3.57673535e-01 9.76638302e-01 1.92372691e-01] [-3.57673374e-01 -9.76638452e-01 -1.92374232e-01] [ 3.57673622e-01 9.76638220e-01 -1.92371863e-01] [-3.18032921e-07 3.04044332e-07 -3.05912089e-06] [-1.75207650e-07 1.60470900e-07 1.69553781e-06] [ 1.44966843e-07 1.32197867e-07 1.40428562e-06] [ 3.56127562e-07 3.40052434e-07 -3.42566882e-06]] Final stress: [-4.65836846e-03 -4.09193520e-02 -9.32213668e-03 -9.54710163e-12 2.11463463e-12 7.18135694e-13] Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 6 steps. Final forces: [[ 9.76638210e-01 -1.92371761e-01 -3.57673632e-01] [-9.76638508e-01 1.92374804e-01 -3.57673314e-01] [-9.76638482e-01 -1.92374541e-01 3.57673342e-01] [ 9.76638383e-01 1.92373520e-01 3.57673449e-01] [-9.76638531e-01 1.92375031e-01 3.57673291e-01] [ 9.76638231e-01 -1.92371971e-01 3.57673610e-01] [ 9.76638257e-01 1.92372236e-01 -3.57673583e-01] [-9.76638357e-01 -1.92373262e-01 -3.57673476e-01] [ 2.78636470e-07 -2.83436892e-06 -2.94452046e-07] [ 3.30365962e-07 -3.27041013e-06 3.40566356e-07] [-3.58972283e-08 -2.57316290e-07 2.81351689e-08] [ 2.23742921e-07 2.30603314e-06 2.38979978e-07]] Final stress: [-4.09193520e-02 -9.32213671e-03 -4.65836846e-03 -9.41007496e-12 3.08385792e-13 -2.73805682e-12] Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 6 steps. Final forces: [[-1.92371519e-01 -3.57673657e-01 9.76638187e-01] [ 1.92373277e-01 3.57673474e-01 9.76638359e-01] [ 1.92375266e-01 -3.57673266e-01 -9.76638553e-01] [-1.92374435e-01 3.57673353e-01 -9.76638472e-01] [ 1.92375260e-01 3.57673267e-01 -9.76638553e-01] [-1.92373517e-01 -3.57673449e-01 -9.76638382e-01] [-1.92371524e-01 3.57673657e-01 9.76638187e-01] [ 1.92372332e-01 -3.57673573e-01 9.76638267e-01] [-3.74377037e-06 -3.89203596e-07 3.70861226e-07] [ 2.10507989e-06 2.17702106e-07 2.00730980e-07] [-3.74136051e-06 3.89462777e-07 3.76311439e-07] [ 2.41259287e-07 -2.35688035e-08 1.29201889e-08]] Final stress: [-9.32213669e-03 -4.65836846e-03 -4.09193520e-02 -1.00578447e-12 -3.16058133e-12 -6.62379230e-12] Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 6 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 20 steps. Minimization converged after 10 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 20 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 20 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 6 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 6 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.99943947e+00 2.80381151e+00 -2.81929970e-01] [ 1.99943947e+00 -2.80381151e+00 -2.81929970e-01] [ 1.99943947e+00 2.80381151e+00 2.81929970e-01] [-1.99943947e+00 -2.80381151e+00 2.81929970e-01] [ 1.99943947e+00 -2.80381151e+00 2.81929970e-01] [-1.99943947e+00 2.80381151e+00 2.81929970e-01] [-1.99943947e+00 -2.80381151e+00 -2.81929970e-01] [ 1.99943947e+00 2.80381151e+00 -2.81929970e-01] [-1.79600779e-12 2.28150832e-13 2.19241292e-13] [-1.50635060e-12 -6.21058760e-13 -1.08357767e-13] [ 3.20732330e-12 -4.39648318e-13 -3.10362847e-13] [ 6.95443703e-13 -1.82076576e-14 7.34134975e-14]] Final stress: [ 4.43950544e-02 -8.52961162e-02 -8.51907929e-04 -1.79165278e-14 -5.81091393e-14 3.25557138e-13] Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.80381151e+00 -2.81929970e-01 -1.99943947e+00] [-2.80381151e+00 2.81929970e-01 -1.99943947e+00] [-2.80381151e+00 -2.81929970e-01 1.99943947e+00] [ 2.80381151e+00 2.81929970e-01 1.99943947e+00] [-2.80381151e+00 2.81929970e-01 1.99943947e+00] [ 2.80381151e+00 -2.81929970e-01 1.99943947e+00] [ 2.80381151e+00 2.81929970e-01 -1.99943947e+00] [-2.80381151e+00 -2.81929970e-01 -1.99943947e+00] [ 8.14237566e-13 -5.27466959e-13 5.40992251e-12] [-1.47593049e-12 5.19917442e-13 5.83599835e-12] [-4.02122780e-13 8.09907696e-14 4.14557277e-13] [-2.50466314e-13 -2.04586348e-13 2.06978878e-12]] Final stress: [-8.52961162e-02 -8.51907929e-04 4.43950544e-02 1.57037722e-13 -7.53774213e-14 3.92072231e-14] Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 6 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-2.81929970e-01 -1.99943947e+00 2.80381151e+00] [ 2.81929970e-01 1.99943947e+00 2.80381151e+00] [ 2.81929970e-01 -1.99943947e+00 -2.80381151e+00] [-2.81929970e-01 1.99943947e+00 -2.80381151e+00] [ 2.81929970e-01 1.99943947e+00 -2.80381151e+00] [-2.81929970e-01 -1.99943947e+00 -2.80381151e+00] [-2.81929970e-01 1.99943947e+00 2.80381151e+00] [ 2.81929970e-01 -1.99943947e+00 2.80381151e+00] [ 6.94444502e-14 7.90728594e-13 1.71218595e-12] [-1.76220150e-13 1.92634797e-12 -3.83248988e-13] [-1.80078175e-13 -1.85729210e-12 2.53796983e-13] [ 2.11025641e-13 1.54243285e-12 -4.92716978e-13]] Final stress: [-8.51907929e-04 4.43950544e-02 -8.52961162e-02 2.19965020e-15 1.71402431e-13 1.80025266e-14] Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 6 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 38 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 40 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 8 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 41 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 47 steps. Final forces: [[-4.41140617e-05 7.88390344e-05 -5.44128659e-05] [ 7.12089117e-05 -4.47636136e-05 5.27645187e-05] [ 1.51175081e-05 -3.11055165e-04 7.04225731e-04] [ 6.34327703e-05 -2.99598631e-05 4.83399181e-04] [ 4.52423888e-05 -7.01567767e-05 3.97172214e-05] [ 9.28690034e-05 2.66518347e-05 -2.29541934e-05] [-3.02956592e-05 2.93821171e-04 1.69512440e-04] [-4.66273379e-05 8.52319632e-05 -3.96618044e-04] [-1.14999908e-04 -6.94422598e-06 -6.32171261e-05] [ 1.04610500e-04 -1.14490346e-04 -9.41544530e-04] [-8.31185223e-06 -6.14172725e-05 -9.49357580e-06] [-1.48132263e-04 1.54243259e-04 3.86212422e-05]] Final stress: [-6.67667795e-04 -6.67099767e-04 -6.64842967e-04 -7.25866784e-05 7.27075449e-05 -7.00423453e-05] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 1.62528247e-03 -2.19024907e-04 -5.35072621e-04] [-1.63473227e-04 -7.95122536e-04 2.16264447e-04] [ 2.26722004e-04 -1.00459501e-03 8.21577099e-04] [-1.02019651e-03 -2.08260992e-03 2.52310197e-04] [ 6.14266776e-04 -1.29873256e-02 -1.10401829e-03] [ 1.83509885e-04 2.49815581e-04 -1.07614986e-04] [ 4.41059983e-05 1.43725735e-03 -8.28323574e-04] [ 1.72757021e-03 3.22334353e-04 9.26219089e-03] [-9.48502088e-04 1.11859953e-03 -9.40436944e-03] [-1.63541117e-03 1.34530951e-02 -1.40789194e-03] [ 1.90737401e-04 7.49916236e-04 -6.02971255e-05] [-8.44611761e-04 -2.42340172e-04 2.89524534e-03]] Final stress: [-1.69213843e-05 -6.60066597e-05 -4.94707872e-05 1.25522050e-05 -2.22340365e-06 8.13405419e-06] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 47 steps. Final forces: [[-3.11951832e-03 -1.36659539e-03 -8.02033646e-04] [-7.87502090e-06 1.15388040e-04 1.29171442e-04] [-9.24873671e-05 -9.62914362e-05 -4.38257781e-05] [ 1.67114209e-04 -5.59013920e-05 -7.26115716e-05] [-3.98293726e-04 1.64009150e-03 8.45617553e-04] [ 8.58995476e-05 -3.76598698e-04 5.26152914e-04] [ 3.19037964e-05 -3.99972158e-04 8.63361609e-05] [-9.05169509e-04 -2.12253991e-05 -3.41061886e-05] [-2.57333687e-05 3.44713773e-04 7.63578297e-05] [ 7.31932984e-04 2.71213752e-04 -1.20729602e-04] [ 3.55194104e-03 -4.68908338e-04 -1.21999618e-03] [-1.97142721e-05 4.14085753e-04 6.29667069e-04]] Final stress: [-6.59266730e-04 -6.53729593e-04 -6.59754187e-04 7.08106808e-05 7.03728887e-05 6.70504317e-05] Minimization converged after 41 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 45 steps. Final forces: [[ 1.42535799e-04 1.69352474e-04 -9.06945339e-04] [-2.91675282e-04 -1.82390587e-03 -7.08432417e-04] [-3.29934261e-04 -1.00481977e-04 5.71465435e-05] [-1.46458083e-04 -3.00631882e-04 -9.10520754e-05] [-1.33704348e-04 -1.20861908e-04 8.62780772e-04] [-1.19752998e-03 1.13949927e-03 1.29991368e-03] [ 1.35382140e-03 1.33893981e-04 -1.67806437e-04] [ 1.12158650e-04 4.13272261e-04 6.74313244e-05] [-1.08635607e-03 6.17747760e-04 1.74376286e-04] [ 4.12856891e-05 -2.80770133e-05 6.18673140e-06] [-9.40735579e-05 -8.27876355e-05 -8.28362801e-04] [ 1.62993005e-03 -1.70194593e-05 2.34763731e-04]] Final stress: [-6.70353723e-04 -6.81826917e-04 -6.54360335e-04 -7.34580734e-05 -6.91194038e-05 7.28728554e-05] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 45 steps. Final forces: [[-5.92608225e-04 1.82788835e-04 2.21481676e-04] [ 8.45308509e-04 -3.39867024e-03 -2.55881301e-04] [ 1.56585760e-04 -1.57027112e-04 -1.80284667e-04] [ 9.24274955e-04 -4.80618452e-04 3.54460715e-03] [-7.31894687e-05 -1.98589802e-04 -1.43926246e-04] [-5.87026546e-04 3.06248504e-03 2.63064127e-04] [-2.52054364e-04 2.74534054e-04 1.12171103e-03] [ 8.70284705e-04 1.17130100e-04 1.24937936e-03] [-5.37991880e-04 9.41227972e-04 -4.66886564e-03] [-1.15844540e-03 -8.19328728e-05 -1.08664509e-03] [ 6.26501335e-04 -2.60857206e-04 -3.90566105e-05] [-2.21639383e-04 -4.70317576e-07 -2.55837845e-05]] Final stress: [-6.62739195e-04 -6.95662739e-04 -6.65936059e-04 6.94502104e-05 -6.86104919e-05 -7.05212100e-05] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 45 steps. Final forces: [[-1.37963589e-03 -2.57709349e-06 1.80303449e-03] [-3.62499963e-06 1.09557433e-05 -5.75611570e-04] [ 1.01830434e-03 1.08787067e-04 -2.37685116e-05] [ 4.18442123e-04 3.49406096e-05 6.56058565e-05] [-1.94951512e-04 -1.95811546e-03 9.20186061e-04] [ 9.27567388e-06 2.27456142e-05 6.02617410e-04] [-1.00042731e-03 -6.05602587e-05 3.39056110e-05] [ 3.93867963e-04 -1.07865027e-05 2.23939786e-05] [-1.66451031e-05 -2.59431444e-05 -8.59620697e-08] [-9.81456928e-04 1.60520453e-03 -2.58196619e-04] [ 1.48525416e-03 -3.65742850e-05 -1.99059437e-04] [ 2.51597476e-04 3.11923176e-04 -2.39102131e-03]] Final stress: [-6.58655102e-04 -6.77971752e-04 -6.68022774e-04 7.43422132e-05 7.00549536e-05 7.39103609e-05] Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 41 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-2.00678404e-04 -1.16805799e-04 3.42234848e-04] [ 9.96115762e-04 -3.25879479e-03 1.79071247e-03] [-4.84216412e-04 -7.97050201e-05 -3.52865403e-04] [ 2.59281036e-03 8.80900366e-04 -2.11898322e-03] [-8.80315970e-05 4.74092009e-06 -3.44695164e-04] [ 5.52734909e-03 2.97723881e-03 1.04903876e-03] [ 2.01080431e-04 4.32210716e-04 6.76982706e-04] [ 2.26848593e-04 6.35095448e-05 4.04045680e-05] [ 7.05033785e-04 -7.52831614e-04 2.06727504e-03] [-2.77709098e-03 -8.70394880e-04 -1.04133225e-04] [-9.32400766e-05 -2.06158872e-04 -1.92237434e-03] [-6.60598056e-03 9.26090614e-04 -1.12359705e-03]] Final stress: [-5.71021354e-05 -4.82338370e-05 -4.90790841e-05 -4.17857737e-06 -7.00352094e-06 5.85728977e-06] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 5.54333599e-04 -1.42135936e-03 9.42169235e-04] [-6.12454855e-03 1.15831313e-03 6.86637302e-03] [ 3.54749894e-05 5.69134767e-03 2.06948976e-03] [-6.63015058e-04 6.54847343e-04 -1.66795818e-03] [-7.75706823e-04 1.15561742e-03 -7.34061536e-04] [ 6.75557270e-03 -1.53237297e-03 -7.05016911e-03] [-1.32375471e-03 1.31614737e-03 -1.31669480e-03] [ 6.30947466e-04 -7.18010644e-04 1.70416798e-03] [ 1.95233125e-03 2.58736383e-04 -1.63035289e-04] [-1.62853483e-04 2.06587463e-04 4.94056750e-04] [ 2.99637713e-04 3.42432178e-04 5.95420308e-05] [-1.17841909e-03 -7.11228598e-03 -1.20387986e-03]] Final stress: [-6.58439765e-05 -1.77563920e-05 -8.00923759e-05 -5.24778543e-06 -1.40570158e-05 1.82062714e-06] Minimization converged after 44 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 17 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 15 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 15 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 7 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 3.11251379e-04 -2.01705765e-04 8.46808437e-04] [-1.32939435e-02 1.29914931e-03 -1.89572416e-03] [ 4.45029348e-04 -1.53842543e-05 6.39393348e-05] [-2.98851066e-05 2.90071331e-04 5.74662640e-04] [-1.61141551e-05 2.52936537e-04 -8.42294652e-04] [-5.93810996e-04 -5.58658604e-04 5.95154043e-04] [-5.15002456e-04 9.47775764e-05 1.67297300e-03] [ 8.21132154e-04 -2.09819988e-04 -3.25462776e-04] [-8.39339903e-05 5.56532863e-04 -1.12585284e-04] [-5.58643596e-04 -2.19867463e-04 -1.71272080e-03] [-7.91247048e-04 -8.02513430e-05 -2.49199864e-04] [ 1.43051679e-02 -1.20778020e-03 1.38445008e-03]] Final stress: [-5.10042816e-05 -2.75144657e-06 -1.16948571e-05 2.95836797e-07 -3.20013309e-06 4.75625277e-06] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-1.16163023e-04 6.51364577e-05 -1.52570611e-05] [ 5.64407232e-04 -6.23472749e-05 -2.68414608e-04] [ 1.14923615e-03 -1.15015024e-03 1.15595369e-03] [-1.02966020e-04 -3.03399189e-04 7.49346852e-04] [ 9.87922439e-05 -6.56021101e-05 1.93389825e-04] [-4.55663537e-04 -5.32791893e-04 2.21264575e-04] [-1.14923615e-03 1.15015024e-03 -1.15595369e-03] [-3.91769571e-04 1.04018785e-04 -7.72519773e-04] [ 1.13222074e-04 4.39702776e-04 1.92150287e-04] [ 1.73707795e-05 4.65652418e-07 -1.78132764e-04] [ 3.81513517e-04 -2.40322372e-04 -1.68977365e-04] [-1.08743695e-04 5.95139168e-04 4.71500324e-05]] Final stress: [ 9.98325664e-08 -3.12839176e-06 4.86667010e-06 5.34325596e-07 -1.02475556e-07 4.46065858e-07] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 8.86768130e-05 1.12864951e-04 -2.45955970e-04] [ 9.99465374e-05 4.24100560e-05 3.27917943e-06] [ 7.74600014e-05 7.00031425e-04 -3.35054273e-05] [ 1.71410570e-03 -5.69446084e-04 1.88035880e-03] [-2.71367846e-05 4.57972742e-04 1.17062962e-04] [-8.10417379e-05 -1.78940122e-04 1.74677097e-04] [ 3.43129542e-04 -5.66751356e-04 1.66843406e-05] [-4.17177474e-04 -1.31350412e-03 -1.31228620e-03] [-1.89047994e-05 1.36530066e-04 -1.77956276e-04] [-1.37930588e-03 -6.31179108e-04 -1.28729033e-04] [ 2.19067738e-04 1.57307889e-03 -1.47731269e-04] [-6.18819655e-04 2.36932660e-04 -1.45898199e-04]] Final stress: [-2.12798805e-05 -1.30498324e-05 -8.10392943e-07 -6.28292776e-07 -8.71150951e-07 -2.61774916e-06] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-1.73769916e-03 9.12636739e-03 -1.77122239e-03] [ 1.86587752e-04 -2.50847640e-03 2.28708239e-04] [-9.21905299e-04 -2.27244109e-03 -6.91377108e-04] [-1.77538464e-03 4.06503715e-04 -2.04102613e-03] [ 3.72169538e-03 1.06641086e-04 -1.84037703e-02] [-1.22721432e-04 2.32050249e-03 -3.13946537e-04] [ 7.63912422e-04 1.43497987e-03 8.71393158e-04] [ 1.70875180e-03 2.62687877e-04 -8.59884396e-06] [ 5.82448794e-04 6.04923933e-04 1.78022199e-03] [ 1.59403987e-04 -6.69002517e-03 4.65501903e-04] [-4.04606157e-04 -6.45100458e-04 2.53507526e-04] [-2.16048345e-03 -2.14656325e-03 1.96306085e-02]] Final stress: [ 8.96789245e-06 -5.40098068e-05 -8.61067332e-05 1.53744217e-05 8.27062006e-06 7.43373184e-06] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 63 steps. Final forces: [[-0.00456536 0.00202083 0.00105285] [ 0.00268656 -0.00029188 0.00048827] [ 0.01293272 -0.00234049 -0.00255619] [ 0.00066016 -0.00090353 0.00395069] [ 0.00423295 -0.00192213 -0.00102944] [-0.00423619 0.00076956 -0.00054006] [-0.02368558 -0.00825863 -0.00713936] [ 0.00275777 0.03308356 -0.00556042] [ 0.00977936 0.00086968 -0.00290881] [-0.0006689 0.00072403 0.00926718] [-0.00278218 -0.03269225 0.00360848] [ 0.00288868 0.00894125 0.00136681]] Final stress: [-5.63441681e-04 -8.99911919e-04 -7.13160497e-04 -6.89525742e-05 6.58830979e-05 -8.72918247e-05] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-5.64041932e-06 -3.77910440e-04 6.97608573e-04] [ 1.43421473e-03 -3.06516495e-03 -1.28753690e-03] [-4.35022359e-04 -4.64069254e-06 5.62011271e-05] [-1.41213428e-03 -2.29311059e-03 4.91267522e-04] [ 1.06225608e-03 -3.11368435e-03 -1.21707938e-03] [-1.23224407e-03 5.32914978e-03 1.46104776e-03] [ 3.38623553e-04 1.44650097e-04 -1.04524283e-04] [ 1.37994921e-03 2.20450909e-03 -5.74871083e-05] [-1.05571850e-04 -2.40399424e-03 -1.25187712e-04] [-7.68416201e-05 3.31219620e-03 -9.65299334e-04] [-2.84554030e-04 2.33664570e-04 9.58755335e-05] [-6.63034944e-04 3.43355159e-05 9.55114199e-04]] Final stress: [ 1.16283948e-06 -7.02133204e-05 -1.26669290e-05 7.83108674e-07 2.99962014e-06 2.93421009e-06] Minimization converged after 46 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-3.41088944e-04 2.24806042e-03 -1.56548096e-03] [ 5.32866464e-04 2.28518413e-04 2.04285223e-04] [-7.50663322e-05 3.28820515e-04 -1.76618990e-04] [-4.82061495e-04 1.29949174e-04 5.01022430e-06] [ 1.54579825e-03 -1.54227297e-03 1.44376038e-03] [ 2.01056654e-05 -3.13217682e-04 -3.28590020e-04] [ 7.80648773e-05 -3.11026637e-04 -2.52033201e-04] [ 2.87475389e-04 4.55341549e-05 -8.40429355e-05] [ 3.79964823e-04 -1.14111725e-04 5.27423385e-04] [ 4.18934103e-06 -9.68054077e-04 1.18230074e-04] [-1.56728467e-03 1.71482559e-04 2.06828013e-04] [-3.82963369e-04 9.63178464e-05 -9.87711939e-05]] Final stress: [-4.65290829e-06 -2.73691684e-05 -5.60483963e-06 1.07551114e-06 -6.92058574e-07 1.47706147e-06] Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 1.32445446e-05 1.13929787e-04 1.73423245e-04] [ 1.28049638e-04 -6.37475852e-05 6.45585526e-05] [-1.45591546e-05 -3.06870008e-04 -1.46292713e-04] [-2.09623233e-04 -2.14373321e-04 6.59504014e-04] [ 1.45727606e-05 8.75422227e-05 1.05148314e-04] [-2.10714845e-04 3.74415819e-05 4.12896700e-04] [-1.96624266e-04 -1.11035203e-04 6.92722089e-05] [-5.16756404e-05 -5.21068221e-04 1.06279659e-04] [ 7.93754223e-05 6.07801412e-05 -1.01119264e-03] [ 3.16514725e-04 4.00390411e-04 -4.85701081e-05] [-1.31823855e-05 2.24570839e-04 -5.40664489e-04] [ 1.44622433e-04 2.92439355e-04 1.55637263e-04]] Final stress: [-1.24382527e-05 -1.35223675e-05 -1.30275547e-05 8.80966526e-07 -7.56590080e-07 -1.12804094e-06] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 1.60371678e-04 -2.27873381e-05 -1.11206832e-03] [-3.46664821e-03 1.34747397e-03 -1.52493818e-03] [-2.74205931e-04 -4.15963219e-04 -1.15002248e-03] [-4.64460279e-04 -6.55249135e-04 2.14337196e-04] [ 2.01164290e-06 -1.94905368e-04 1.33315307e-03] [-8.65466589e-04 -8.60354599e-04 8.61577687e-04] [ 2.75520763e-04 -6.41730088e-05 1.12124406e-03] [-4.47435875e-03 -2.03395278e-04 -1.16021530e-03] [ 2.76399092e-05 6.44572101e-05 5.50485795e-04] [ 4.80600947e-03 1.04989496e-03 4.05687824e-05] [ 1.03854815e-04 2.24428469e-04 3.83601947e-04] [ 4.16973148e-03 -2.69426670e-04 4.42275750e-04]] Final stress: [-3.93501277e-05 -8.66123747e-06 -2.76978773e-06 -6.39464167e-07 -3.11170009e-06 -1.79006483e-06] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-3.16664372e-04 2.59912745e-04 3.58630633e-05] [-1.35241735e-04 2.03036516e-04 -3.26202964e-05] [ 1.90272762e-03 8.13933787e-04 -6.03157497e-05] [ 8.45512645e-05 2.30424326e-05 -8.12400629e-05] [ 2.13378169e-04 -2.13378617e-04 4.03604150e-04] [ 1.76796943e-04 1.46751295e-04 1.20552539e-04] [-1.43230449e-03 4.39254661e-04 -1.43109577e-03] [ 1.30714650e-04 -2.63857508e-05 -1.92332509e-05] [-2.15265915e-04 3.34331821e-06 1.00473314e-04] [-1.05192150e-04 1.92658132e-04 1.14783554e-03] [-1.42680233e-04 -5.13368547e-04 3.09180558e-04] [-1.60819748e-04 -1.32879997e-03 -4.93004027e-04]] Final stress: [-3.29563549e-06 -1.78110579e-05 -9.25828479e-06 -8.66796891e-07 -6.97601146e-07 1.56376710e-08] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 47 steps. Final forces: [[ 7.67797746e-04 -1.81926177e-04 6.78682345e-04] [-3.77593183e-04 4.69011026e-05 2.05509336e-03] [ 2.41819758e-04 1.56200973e-04 2.50399499e-04] [-9.94222850e-04 1.85376380e-04 8.01979417e-04] [-3.49492715e-03 -1.13442500e-03 3.43176699e-03] [ 2.32380344e-05 1.14164127e-05 -1.89490632e-03] [-2.27503881e-04 4.80768174e-04 -1.94879148e-04] [ 8.70251250e-04 -2.08632287e-04 -7.33413296e-04] [-1.27162390e-05 6.93360889e-06 -8.12656747e-05] [-3.14111396e-05 1.22122628e-03 -1.15470425e-04] [ 2.64608106e-03 -3.08536735e-04 -4.89740301e-04] [ 5.89186588e-04 -2.75302730e-04 -3.70824646e-03]] Final stress: [-7.88828558e-04 -7.79802303e-04 -7.76872546e-04 7.90247737e-05 8.32656649e-05 8.63578724e-05] Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 4.06001253e-01 1.02967872e+00 -5.65174024e-02] [-4.06001253e-01 -1.02967872e+00 -5.65174028e-02] [-4.06001253e-01 1.02967872e+00 5.65174026e-02] [ 4.06001252e-01 -1.02967873e+00 5.65174031e-02] [-4.06001253e-01 -1.02967872e+00 5.65174024e-02] [ 4.06001253e-01 1.02967872e+00 5.65174028e-02] [ 4.06001253e-01 -1.02967872e+00 -5.65174026e-02] [-4.06001252e-01 1.02967873e+00 -5.65174031e-02] [ 6.66297573e-12 -4.57221969e-11 -4.52659785e-12] [ 3.04579972e-12 -6.01804162e-11 5.36123923e-12] [ 6.03428418e-12 1.93839389e-11 -2.25840180e-12] [-1.00219832e-12 1.69203540e-11 1.33444644e-12]] Final stress: [-1.27569652e-02 -2.97457513e-02 -1.65378830e-04 1.19196760e-12 7.50223996e-13 -1.02433037e-11] Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 1.02967872e+00 -5.65174024e-02 4.06001253e-01] [-1.02967873e+00 5.65174031e-02 4.06001252e-01] [-1.02967872e+00 -5.65174028e-02 -4.06001253e-01] [ 1.02967872e+00 5.65174026e-02 -4.06001253e-01] [-1.02967872e+00 5.65174024e-02 -4.06001253e-01] [ 1.02967873e+00 -5.65174031e-02 -4.06001252e-01] [ 1.02967872e+00 5.65174028e-02 4.06001253e-01] [-1.02967872e+00 -5.65174026e-02 4.06001253e-01] [ 8.66062777e-12 1.02433340e-12 -2.46329346e-12] [ 3.13461479e-11 3.12513904e-12 4.29173364e-12] [-3.74245079e-12 7.20090654e-13 3.70686815e-12] [-3.46811468e-12 -2.67091904e-13 5.38158407e-12]] Final stress: [-2.97457513e-02 -1.65378830e-04 -1.27569652e-02 7.98662686e-13 -9.85039290e-12 -3.44366798e-13] Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-5.65174024e-02 4.06001253e-01 1.02967872e+00] [ 5.65174027e-02 -4.06001253e-01 1.02967872e+00] [ 5.65174030e-02 4.06001252e-01 -1.02967873e+00] [-5.65174029e-02 -4.06001253e-01 -1.02967872e+00] [ 5.65174024e-02 -4.06001253e-01 -1.02967872e+00] [-5.65174027e-02 4.06001253e-01 -1.02967872e+00] [-5.65174030e-02 -4.06001252e-01 1.02967873e+00] [ 5.65174029e-02 4.06001253e-01 1.02967872e+00] [-6.20761775e-12 1.14322718e-11 -5.97951688e-11] [ 4.52068938e-13 4.11226608e-13 -5.72886183e-12] [ 2.69631539e-13 1.79872783e-12 5.18474152e-13] [ 7.91033905e-15 -3.18796378e-12 -4.00068867e-12]] Final stress: [-1.65378830e-04 -1.27569652e-02 -2.97457513e-02 -9.85300711e-12 -7.91865483e-13 8.21350409e-13] Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 5 steps. Final forces: [[-5.97536363e-01 -4.65413194e-01 1.74242707e+00] [ 5.97536365e-01 4.65413200e-01 1.74242710e+00] [ 5.97536363e-01 -4.65413195e-01 -1.74242707e+00] [-5.97536365e-01 4.65413200e-01 -1.74242710e+00] [ 5.97536363e-01 4.65413195e-01 -1.74242707e+00] [-5.97536365e-01 -4.65413200e-01 -1.74242710e+00] [-5.97536363e-01 4.65413194e-01 1.74242707e+00] [ 5.97536365e-01 -4.65413200e-01 1.74242710e+00] [ 8.48942860e-11 -6.25824670e-11 1.16580923e-09] [ 6.59053645e-11 -3.24466121e-10 -5.47100587e-10] [-4.74545819e-11 -5.51142465e-11 -6.23943119e-10] [-6.80736856e-11 2.00829353e-10 1.25938837e-09]] Final stress: [-1.41617989e-03 -1.43388545e-02 -7.15792488e-02 -2.32757357e-14 -3.29559559e-11 -4.22518884e-15] Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 16 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 5 steps. Final forces: [[ 1.74242706e+00 -5.97536364e-01 -4.65413194e-01] [-1.74242706e+00 5.97536364e-01 -4.65413195e-01] [-1.74242704e+00 -5.97536363e-01 4.65413192e-01] [ 1.74242705e+00 5.97536363e-01 4.65413192e-01] [-1.74242706e+00 5.97536364e-01 4.65413195e-01] [ 1.74242706e+00 -5.97536364e-01 4.65413194e-01] [ 1.74242704e+00 5.97536363e-01 -4.65413192e-01] [-1.74242705e+00 -5.97536363e-01 -4.65413192e-01] [ 2.02799111e-09 1.73859233e-10 -4.10254997e-10] [ 4.49280391e-10 3.86129601e-11 8.99147978e-11] [ 1.26141320e-09 -6.83107737e-11 1.99439326e-10] [-5.44943202e-10 6.58998689e-11 -3.26060456e-10]] Final stress: [-7.15792478e-02 -1.41617988e-03 -1.43388546e-02 2.23086268e-13 -4.81961020e-12 1.65331891e-11] Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 5 steps. Final forces: [[-4.65413194e-01 1.74242706e+00 -5.97536364e-01] [ 4.65413195e-01 -1.74242706e+00 -5.97536364e-01] [ 4.65413194e-01 1.74242706e+00 5.97536364e-01] [-4.65413195e-01 -1.74242706e+00 5.97536364e-01] [ 4.65413195e-01 -1.74242706e+00 5.97536364e-01] [-4.65413194e-01 1.74242706e+00 5.97536364e-01] [-4.65413194e-01 -1.74242706e+00 -5.97536364e-01] [ 4.65413194e-01 1.74242706e+00 -5.97536364e-01] [-2.02179051e-10 2.07646107e-09 1.59097631e-10] [ 2.00408412e-10 1.26123156e-09 -6.82137125e-11] [-3.23791549e-10 -5.37044409e-10 6.51765447e-11] [ 7.42788053e-11 3.13947091e-10 2.77279033e-11]] Final stress: [-1.43388546e-02 -7.15792481e-02 -1.41617988e-03 2.03736105e-13 1.14465318e-14 2.41506331e-14] Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 39 steps. Minimization converged after 41 steps. Minimization converged after 43 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 39 steps. Minimization converged after 35 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 15 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 15 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 16 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 1.80575506e-01 2.06078319e+00 -1.18574179e-02] [-1.80575505e-01 -2.06078321e+00 -1.18574189e-02] [-1.80575505e-01 2.06078321e+00 1.18574189e-02] [ 1.80575505e-01 -2.06078323e+00 1.18574199e-02] [-1.80575506e-01 -2.06078319e+00 1.18574180e-02] [ 1.80575505e-01 2.06078321e+00 1.18574189e-02] [ 1.80575505e-01 -2.06078321e+00 -1.18574189e-02] [-1.80575505e-01 2.06078323e+00 -1.18574199e-02] [-4.91560681e-11 3.82305285e-10 3.35274152e-11] [-5.47454859e-11 4.22673008e-10 -3.70153630e-11] [ 2.82143753e-12 2.46114240e-11 -2.10934048e-12] [ 6.87408463e-12 5.77093928e-11 5.14274734e-12]] Final stress: [-5.15851101e-03 -5.59313653e-02 -3.14122757e-05 2.72365391e-13 8.36003492e-13 -4.48946459e-11] Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.06078319e+00 -1.18574179e-02 1.80575506e-01] [-2.06078323e+00 1.18574199e-02 1.80575505e-01] [-2.06078321e+00 -1.18574189e-02 -1.80575505e-01] [ 2.06078321e+00 1.18574189e-02 -1.80575505e-01] [-2.06078319e+00 1.18574180e-02 -1.80575506e-01] [ 2.06078323e+00 -1.18574199e-02 -1.80575505e-01] [ 2.06078321e+00 1.18574189e-02 1.80575505e-01] [-2.06078321e+00 -1.18574189e-02 1.80575505e-01] [ 5.45052448e-10 4.78568435e-11 -7.00299263e-11] [ 8.82316442e-11 7.84447507e-12 1.07578946e-11] [ 4.45429915e-10 -3.90188021e-11 -5.75757636e-11] [ 4.82436313e-11 -4.17491042e-12 5.94915783e-12]] Final stress: [-5.59313653e-02 -3.14122757e-05 -5.15851101e-03 8.34431176e-13 -4.49937742e-11 1.29935259e-13] Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.18574179e-02 1.80575506e-01 2.06078319e+00] [ 1.18574189e-02 -1.80575505e-01 2.06078321e+00] [ 1.18574198e-02 1.80575505e-01 -2.06078323e+00] [-1.18574189e-02 -1.80575505e-01 -2.06078321e+00] [ 1.18574179e-02 -1.80575506e-01 -2.06078319e+00] [-1.18574189e-02 1.80575505e-01 -2.06078321e+00] [-1.18574198e-02 -1.80575505e-01 2.06078323e+00] [ 1.18574189e-02 1.80575506e-01 2.06078321e+00] [ 3.35163841e-11 -4.91113539e-11 3.81539245e-10] [-2.87218860e-12 3.93496347e-12 3.32389671e-11] [ 6.62225830e-12 9.01062558e-12 7.47344409e-11] [-3.52660817e-11 -5.22202559e-11 4.02787359e-10]] Final stress: [-3.14122756e-05 -5.15851101e-03 -5.59313653e-02 -4.49429046e-11 -1.75724716e-13 8.31454700e-13] Minimization converged after 38 steps. Minimization converged after 36 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 16 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 4.18447921e-02 2.69945781e+00 -8.58852456e-02] [-4.18447931e-02 -2.69945783e+00 -8.58852458e-02] [-4.18447931e-02 2.69945783e+00 8.58852458e-02] [ 4.18447941e-02 -2.69945785e+00 8.58852460e-02] [-4.18447921e-02 -2.69945781e+00 8.58852456e-02] [ 4.18447931e-02 2.69945783e+00 8.58852458e-02] [ 4.18447931e-02 -2.69945783e+00 -8.58852458e-02] [-4.18447941e-02 2.69945785e+00 -8.58852460e-02] [-1.12982818e-11 9.03470892e-11 8.25500692e-12] [-2.14993301e-11 1.68252745e-10 -1.50196106e-11] [-1.02072795e-11 -7.74293962e-11 7.15660864e-12] [-5.48294743e-12 -4.42970105e-11 -3.90214250e-12]] Final stress: [-4.62446666e-03 -7.56895213e-02 -2.33664052e-04 -2.12497790e-13 -1.34056058e-12 -4.82362867e-11] Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.69945781e+00 -8.58852456e-02 4.18447921e-02] [-2.69945785e+00 8.58852460e-02 4.18447941e-02] [-2.69945783e+00 -8.58852458e-02 -4.18447931e-02] [ 2.69945783e+00 8.58852458e-02 -4.18447931e-02] [-2.69945781e+00 8.58852456e-02 -4.18447921e-02] [ 2.69945785e+00 -8.58852460e-02 -4.18447941e-02] [ 2.69945783e+00 8.58852458e-02 4.18447931e-02] [-2.69945783e+00 -8.58852458e-02 4.18447931e-02] [ 6.39617248e-11 5.79750137e-12 -7.83098586e-12] [-8.92652618e-11 -8.03837552e-12 -1.09631748e-11] [ 7.73534570e-11 -6.94651281e-12 -9.74141601e-12] [-1.16970433e-10 1.06484821e-11 -1.46386792e-11]] Final stress: [-7.56895213e-02 -2.33664052e-04 -4.62446666e-03 -1.33766850e-12 -4.81640440e-11 -2.63634000e-14] Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-8.58852349e-02 4.18448111e-02 2.69945775e+00] [ 8.58852365e-02 -4.18448091e-02 2.69945779e+00] [ 8.58852352e-02 4.18448128e-02 -2.69945779e+00] [-8.58852365e-02 -4.18448091e-02 -2.69945779e+00] [ 8.58852349e-02 -4.18448111e-02 -2.69945775e+00] [-8.58852365e-02 4.18448091e-02 -2.69945779e+00] [-8.58852352e-02 -4.18448128e-02 2.69945779e+00] [ 8.58852365e-02 4.18448091e-02 2.69945779e+00] [ 9.06789921e-12 -1.24259214e-11 9.97999461e-11] [ 3.13235549e-12 -4.55274707e-12 -3.36750627e-11] [-9.92798899e-12 -1.38280221e-11 -1.10388365e-10] [-6.14476525e-12 -8.90880425e-12 6.91924296e-11]] Final stress: [-2.33664025e-04 -4.62446671e-03 -7.56895196e-02 -4.01771656e-11 -2.07719560e-11 -1.13328519e-12] Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 40 steps. Minimization converged after 38 steps. Minimization converged after 40 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 39 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 39 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.12013373e-01 1.23820044e-02 2.41743886e+00] [ 1.12013374e-01 -1.23820045e-02 2.41743887e+00] [ 1.12013374e-01 1.23820047e-02 -2.41743889e+00] [-1.12013373e-01 -1.23820045e-02 -2.41743887e+00] [ 1.12013373e-01 -1.23820044e-02 -2.41743886e+00] [-1.12013374e-01 1.23820045e-02 -2.41743887e+00] [-1.12013374e-01 -1.23820047e-02 2.41743889e+00] [ 1.12013373e-01 1.23820046e-02 2.41743887e+00] [ 2.26711289e-11 -3.28589378e-11 2.58061572e-10] [-3.68007014e-12 4.87559992e-12 4.37765380e-11] [ 2.90499569e-12 3.11911608e-12 3.08855164e-11] [-2.43691178e-11 -3.60220881e-11 2.81728862e-10]] Final stress: [-2.94405335e-04 -5.10875180e-03 -6.92582139e-02 -3.93176512e-11 2.70109636e-14 -2.09078417e-13] Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 3.42220451e-02 2.81620390e+00 -8.65138944e-02] [-3.42220467e-02 -2.81620392e+00 -8.65138941e-02] [-3.42220467e-02 2.81620392e+00 8.65138940e-02] [ 3.42220484e-02 -2.81620394e+00 8.65138936e-02] [-3.42220451e-02 -2.81620390e+00 8.65138944e-02] [ 3.42220468e-02 2.81620392e+00 8.65138940e-02] [ 3.42220467e-02 -2.81620392e+00 -8.65138940e-02] [-3.42220484e-02 2.81620394e+00 -8.65138936e-02] [-3.86235627e-11 2.94264117e-10 2.69123881e-11] [-2.27483449e-11 1.70184755e-10 -1.53757701e-11] [ 9.85728166e-12 9.23241483e-11 -8.27357627e-12] [ 9.86027926e-12 9.26656529e-11 8.59691485e-12]] Final stress: [-4.42335517e-03 -7.87769065e-02 -2.36916101e-04 -1.54014230e-13 -2.21152184e-12 -3.45330229e-11] Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.81620393e+00 -8.65139019e-02 3.42220322e-02] [-2.81620396e+00 8.65139011e-02 3.42220355e-02] [-2.81620395e+00 -8.65139015e-02 -3.42220339e-02] [ 2.81620395e+00 8.65139015e-02 -3.42220339e-02] [-2.81620393e+00 8.65139019e-02 -3.42220322e-02] [ 2.81620396e+00 -8.65139011e-02 -3.42220355e-02] [ 2.81620395e+00 8.65139015e-02 3.42220339e-02] [-2.81620395e+00 -8.65139015e-02 3.42220339e-02] [ 8.06690270e-11 7.41198769e-12 -1.07968356e-11] [ 2.52646792e-11 2.39581965e-12 2.50222065e-12] [ 9.41946521e-11 -8.48759951e-12 -1.24587979e-11] [ 3.98481248e-12 -2.87478374e-13 -3.57991414e-13]] Final stress: [-7.87769075e-02 -2.36916122e-04 -4.42335513e-03 -2.22006532e-12 -3.45680332e-11 5.42354866e-15] Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.41743879e+00 -1.12013360e-01 1.23820258e-02] [-2.41743883e+00 1.12013361e-01 1.23820261e-02] [-2.41743881e+00 -1.12013361e-01 -1.23820259e-02] [ 2.41743881e+00 1.12013361e-01 -1.23820259e-02] [-2.41743879e+00 1.12013361e-01 -1.23820258e-02] [ 2.41743883e+00 -1.12013361e-01 -1.23820261e-02] [ 2.41743881e+00 1.12013361e-01 1.23820260e-02] [-2.41743881e+00 -1.12013361e-01 1.23820259e-02] [ 2.28214114e-10 2.00469086e-11 -2.91094926e-11] [ 5.38948886e-11 4.88183105e-12 6.09565176e-12] [ 2.71004996e-10 -2.34251230e-11 -3.47306212e-11] [ 3.93582944e-11 -3.25441063e-12 4.34249858e-12]] Final stress: [-6.92582117e-02 -2.94405302e-04 -5.10875185e-03 -2.06069473e-13 -3.98024264e-11 -1.80448356e-13] Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-8.65138992e-02 3.42220374e-02 2.81620392e+00] [ 8.65139003e-02 -3.42220354e-02 2.81620395e+00] [ 8.65138986e-02 3.42220398e-02 -2.81620395e+00] [-8.65139003e-02 -3.42220354e-02 -2.81620395e+00] [ 8.65138992e-02 -3.42220374e-02 -2.81620392e+00] [-8.65139003e-02 3.42220354e-02 -2.81620395e+00] [-8.65138986e-02 -3.42220398e-02 2.81620395e+00] [ 8.65139003e-02 3.42220354e-02 2.81620395e+00] [ 7.45412065e-12 -1.08648923e-11 8.11193335e-11] [-6.06176220e-12 7.70303266e-12 6.70514755e-11] [ 1.57426849e-12 1.41317513e-12 1.64650515e-11] [-9.21807075e-12 -1.33250078e-11 1.02041708e-10]] Final stress: [-2.36916117e-04 -4.42335514e-03 -7.87769073e-02 -2.56489603e-11 -2.12887731e-11 -1.64922649e-12] Minimization converged after 38 steps. Minimization converged after 35 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 1.23820045e-02 2.41743886e+00 -1.12013373e-01] [-1.23820045e-02 -2.41743887e+00 -1.12013373e-01] [-1.23820045e-02 2.41743887e+00 1.12013373e-01] [ 1.23820046e-02 -2.41743888e+00 1.12013374e-01] [-1.23820044e-02 -2.41743886e+00 1.12013373e-01] [ 1.23820046e-02 2.41743887e+00 1.12013373e-01] [ 1.23820045e-02 -2.41743887e+00 -1.12013373e-01] [-1.23820046e-02 2.41743888e+00 -1.12013374e-01] [-3.89861615e-11 3.09074068e-10 2.71238561e-11] [-2.53295579e-11 1.99666061e-10 -1.72065279e-11] [-1.19059762e-11 -9.36115629e-11 8.33526304e-12] [-1.32048539e-11 -1.01790132e-10 -8.60855831e-12]] Final stress: [-5.10875180e-03 -6.92582139e-02 -2.94405335e-04 1.73652106e-13 -1.05824383e-13 -1.99184119e-11] Minimization converged after 10 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 39 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 3.67222252e-06 1.13003478e-04 5.04446210e-05] [ 3.28132353e-04 -2.65242228e-04 7.06423099e-05] [ 1.21415168e-03 2.48509411e-03 1.20876387e-03] [ 2.07282454e-04 7.89712191e-04 4.68204458e-04] [ 2.54912588e-04 5.95080884e-04 -1.27554849e-03] [-4.93476809e-04 2.76886941e-06 -2.01142225e-04] [-1.03864469e-03 9.30393420e-04 1.98974274e-03] [-1.94494407e-06 -5.95204826e-04 -5.91475103e-04] [-7.52856919e-04 1.11413524e-04 1.61202239e-04] [ 1.75701419e-04 -6.36300095e-04 -2.94877073e-03] [ 5.47519409e-04 -3.05920889e-04 -3.79315945e-05] [-4.44448765e-04 -3.22479844e-03 1.10586790e-03]] Final stress: [ 2.53346945e-06 -7.56762276e-06 -1.24127545e-05 -2.08214593e-06 1.44340475e-06 -1.03109997e-06] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 1.24032334e-03 -4.56848210e-04 -4.83129774e-04] [ 7.62686983e-05 2.11703437e-03 1.05098248e-05] [-5.07150132e-04 -9.20181425e-04 1.98673916e-04] [-7.72249593e-04 -5.01908744e-03 1.17650465e-03] [-1.05770452e-03 3.92159820e-04 3.96975932e-04] [ 6.38619893e-05 -2.10110428e-03 2.22824320e-05] [-3.61854213e-04 1.17321942e-03 -2.93507365e-04] [-1.12076478e-02 6.45410066e-03 -2.01243886e-03] [-1.40130688e-04 -1.59300906e-05 -3.27922568e-05] [ 1.23549929e-02 7.28523609e-04 9.56423566e-04] [ 2.48992418e-05 -2.41612735e-03 3.87009844e-05] [ 2.86390823e-04 6.42409135e-05 2.17969538e-05]] Final stress: [-6.03073348e-05 -3.10616487e-05 4.11790537e-07 6.95930049e-06 -2.14868735e-06 -9.21519723e-06] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 7.88410773e-04 -1.22018686e-03 8.13365326e-04] [ 4.61041397e-04 -1.75820180e-04 1.12014617e-04] [-2.78842577e-04 -7.20018586e-04 5.76883700e-05] [ 4.63828193e-04 1.25008109e-04 2.73094034e-04] [ 1.56030511e-03 1.72377771e-03 -4.33445011e-03] [ 3.44775364e-04 5.66560286e-04 -2.63833476e-06] [-1.36698658e-04 6.16887866e-04 2.03180631e-04] [-5.37252542e-04 -2.78493851e-04 -1.45185431e-04] [-1.97204675e-04 1.40836599e-04 -2.60773057e-04] [ 7.34243481e-05 1.53485742e-04 -1.27908603e-04] [-2.50021866e-03 -3.59992393e-04 2.96154944e-04] [-4.15680792e-05 -5.72044445e-04 3.11545761e-03]] Final stress: [-1.36687820e-05 -1.65390033e-07 -2.91966727e-05 2.55942956e-06 2.46096188e-06 -1.03063873e-07] Minimization converged after 38 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 7.53378131e-05 -1.44332756e-04 -2.29363659e-03] [-3.22352650e-04 -3.23638761e-04 3.21648632e-04] [-3.68689189e-04 -7.04296366e-04 7.84887641e-04] [ 1.36920578e-03 -8.79244084e-04 -2.35772610e-04] [ 2.95079578e-04 8.15871562e-05 2.15400250e-03] [ 3.22352650e-04 3.23638761e-04 -3.21648632e-04] [-5.67944798e-04 6.93077376e-04 -6.83506399e-04] [-2.54465462e-03 -2.46627125e-04 -3.26228023e-05] [ 9.36633987e-04 1.12189895e-05 -1.01381242e-04] [ 1.18235588e-03 2.00518829e-04 1.33523610e-04] [-6.90704256e-06 9.25352381e-04 1.34871803e-04] [-3.70417391e-04 6.27455997e-05 1.39634086e-04]] Final stress: [-1.79289539e-05 -1.84433576e-06 1.32065304e-05 -1.22579189e-06 -3.35688266e-06 -1.60304897e-06] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 1.44641715e-04 -1.92300732e-05 1.68443819e-03] [-1.32393845e-03 5.18510720e-04 2.17314299e-05] [ 9.99718236e-05 -2.52867700e-04 -4.48172036e-04] [-8.46878270e-04 -1.63070333e-03 1.79072717e-03] [ 7.46371620e-05 1.52132813e-04 6.12410159e-05] [ 1.18672537e-03 -6.41739156e-04 5.80051269e-05] [-3.80407233e-04 2.31726060e-04 4.10266780e-04] [ 1.61805583e-03 -1.57554103e-03 2.11261259e-03] [ 6.86844680e-07 3.58224383e-04 -4.11250113e-03] [-6.62063650e-04 -1.03062985e-04 -8.66484062e-05] [ 1.25803340e-04 2.80548388e-03 -4.38608158e-04] [-3.72344779e-05 1.57066426e-04 -1.05309257e-03]] Final stress: [-1.53336960e-05 -9.65824435e-06 -2.58507288e-05 1.76506798e-06 -3.08156289e-07 -3.02750108e-07] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-3.14475080e-03 3.96103922e-03 3.55672287e-03] [ 7.76246209e-05 2.96690048e-04 3.46153268e-04] [ 2.53782817e-04 1.94693710e-04 1.44751637e-05] [ 5.42915464e-04 -1.03604604e-04 6.24826312e-05] [ 1.51230525e-03 1.51541592e-03 1.08431136e-03] [-4.76227033e-04 -2.41454844e-04 -4.29148196e-04] [-3.41273654e-04 -3.33647311e-04 8.83098834e-05] [-2.24721717e-04 -1.92398153e-04 -3.21799839e-05] [-4.65483497e-04 2.09571403e-04 -7.31381590e-04] [ 6.60703017e-04 -5.96302847e-03 7.13640773e-04] [ 3.98602412e-04 -5.52352044e-05 8.29949281e-05] [ 1.20652312e-03 7.11958284e-04 -4.75638110e-03]] Final stress: [-3.62431604e-06 -2.71467699e-05 -2.99864679e-05 4.24962352e-06 3.25874253e-07 1.67363456e-06] Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 39 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 47 steps. Final forces: [[ 2.61818653e-04 -1.03273042e-04 -2.80428974e-03] [-2.01838059e-03 2.22886960e-04 -1.58502456e-03] [ 1.60389011e-04 9.47733102e-04 1.69110113e-04] [-1.34913092e-03 4.66263091e-06 4.52825589e-04] [-2.84917378e-03 -2.95832260e-04 3.06863884e-03] [ 7.83436002e-05 -4.73962569e-05 1.21273167e-03] [-1.66940586e-04 -6.21803518e-04 -1.37860989e-04] [ 9.57216116e-04 -2.03933642e-04 1.03228143e-03] [-2.79253962e-05 1.49486738e-04 -1.51095556e-03] [ 1.89608776e-04 8.79679093e-04 -7.77302963e-05] [ 3.11438934e-03 -3.51444531e-04 -2.88248423e-04] [ 1.64978578e-03 -5.80765273e-04 4.68521930e-04]] Final stress: [-9.51267123e-04 -9.46310347e-04 -9.14357647e-04 9.71860255e-05 9.84078358e-05 1.01176343e-04] Minimization converged after 27 steps. Minimization converged after 27 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.31247238e-01 -3.05760331e-02 2.81776719e+00] [ 1.31247238e-01 3.05760331e-02 2.81776719e+00] [ 1.31247238e-01 -3.05760331e-02 -2.81776719e+00] [-1.31247238e-01 3.05760331e-02 -2.81776719e+00] [ 1.31247238e-01 3.05760331e-02 -2.81776719e+00] [-1.31247238e-01 -3.05760331e-02 -2.81776719e+00] [-1.31247238e-01 3.05760331e-02 2.81776719e+00] [ 1.31247238e-01 -3.05760331e-02 2.81776719e+00] [ 3.74839049e-13 4.53026505e-13 3.62354591e-12] [-4.73926454e-13 6.83009205e-13 5.70787861e-12] [ 9.32198763e-13 1.44098622e-12 9.59254898e-12] [ 1.64826486e-13 7.19493909e-13 -8.24451618e-13]] Final stress: [-3.55873808e-04 -4.57263815e-03 -8.04940730e-02 5.42701049e-14 9.33322555e-14 -3.74176805e-16] Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 4.00837320e-02 2.79454111e+00 -8.33707596e-02] [-4.00837321e-02 -2.79454111e+00 -8.33707596e-02] [-4.00837320e-02 2.79454111e+00 8.33707596e-02] [ 4.00837320e-02 -2.79454111e+00 8.33707596e-02] [-4.00837320e-02 -2.79454111e+00 8.33707596e-02] [ 4.00837321e-02 2.79454111e+00 8.33707595e-02] [ 4.00837320e-02 -2.79454111e+00 -8.33707596e-02] [-4.00837320e-02 2.79454111e+00 -8.33707596e-02] [-1.67618835e-11 1.32816839e-10 1.22237350e-11] [-1.55997160e-11 1.24995125e-10 -1.11403942e-11] [-1.75404691e-11 -1.39517953e-10 1.28357741e-11] [-1.42636181e-11 -1.13544285e-10 -1.00198044e-11]] Final stress: [-4.46816764e-03 -7.80957396e-02 -2.27349371e-04 2.32494137e-13 2.05924233e-15 6.02986409e-13] Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.79454112e+00 -8.33707639e-02 4.00837252e-02] [-2.79454112e+00 8.33707639e-02 4.00837253e-02] [-2.79454114e+00 -8.33707665e-02 -4.00837190e-02] [ 2.79454115e+00 8.33707663e-02 -4.00837202e-02] [-2.79454112e+00 8.33707639e-02 -4.00837252e-02] [ 2.79454112e+00 -8.33707639e-02 -4.00837253e-02] [ 2.79454114e+00 8.33707665e-02 4.00837190e-02] [-2.79454115e+00 -8.33707663e-02 4.00837202e-02] [ 6.05815398e-11 5.63053770e-12 -7.50011164e-12] [-2.15379270e-10 -1.92897087e-11 -2.69131384e-11] [ 2.93516322e-11 -2.54603283e-12 -2.41043296e-12] [-2.30150565e-10 2.09177259e-11 -2.76361156e-11]] Final stress: [-7.80957403e-02 -2.27349387e-04 -4.46816761e-03 6.87274339e-13 -1.67228741e-11 -3.78572607e-11] Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 46 steps. Minimization converged after 45 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.81776719e+00 -1.31247235e-01 -3.05760298e-02] [-2.81776719e+00 1.31247235e-01 -3.05760298e-02] [-2.81776719e+00 -1.31247235e-01 3.05760297e-02] [ 2.81776719e+00 1.31247235e-01 3.05760297e-02] [-2.81776719e+00 1.31247235e-01 3.05760298e-02] [ 2.81776719e+00 -1.31247235e-01 3.05760298e-02] [ 2.81776719e+00 1.31247235e-01 -3.05760297e-02] [-2.81776719e+00 -1.31247235e-01 -3.05760297e-02] [ 2.67537104e-11 2.41712206e-12 -2.87048163e-12] [-3.13504778e-12 -1.52794444e-13 -2.91544566e-13] [ 7.91589017e-13 2.05391260e-14 5.53598833e-13] [ 6.98063829e-12 -5.88820659e-13 8.66084982e-13]] Final stress: [-8.04940731e-02 -3.55873800e-04 -4.57263812e-03 -2.78631272e-15 3.17928759e-14 1.02995756e-13] Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-8.33707596e-02 4.00837319e-02 2.79454111e+00] [ 8.33707596e-02 -4.00837319e-02 2.79454111e+00] [ 8.33707596e-02 4.00837320e-02 -2.79454112e+00] [-8.33707596e-02 -4.00837319e-02 -2.79454112e+00] [ 8.33707596e-02 -4.00837319e-02 -2.79454111e+00] [-8.33707596e-02 4.00837319e-02 -2.79454111e+00] [-8.33707596e-02 -4.00837320e-02 2.79454112e+00] [ 8.33707596e-02 4.00837319e-02 2.79454111e+00] [ 8.67109162e-12 -1.08728027e-11 9.53295221e-11] [ 1.98819849e-11 -2.68099987e-11 -2.19128271e-10] [-1.77377418e-11 -2.35649833e-11 -1.97416083e-10] [-2.06368256e-12 -2.34434694e-12 2.44755327e-11]] Final stress: [-2.27349372e-04 -4.46816764e-03 -7.80957396e-02 -7.86867621e-13 -3.17298153e-13 -8.46012192e-14] Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-3.05760432e-02 2.81776717e+00 -1.31247248e-01] [ 3.05760432e-02 -2.81776717e+00 -1.31247248e-01] [ 3.05760432e-02 2.81776717e+00 1.31247248e-01] [-3.05760432e-02 -2.81776717e+00 1.31247248e-01] [ 3.05760432e-02 -2.81776717e+00 1.31247248e-01] [-3.05760432e-02 2.81776717e+00 1.31247248e-01] [-3.05760432e-02 -2.81776717e+00 -1.31247248e-01] [ 3.05760432e-02 2.81776717e+00 -1.31247248e-01] [-1.83963955e-12 1.78338923e-11 1.64173970e-12] [ 2.36678732e-12 -1.30324640e-11 1.30470634e-12] [ 5.69072567e-13 5.40811840e-12 -3.87398447e-13] [-7.73298092e-13 -6.87983004e-12 -5.44758683e-13]] Final stress: [-4.57263825e-03 -8.04940729e-02 -3.55873833e-04 1.15195127e-14 -1.71800097e-15 1.69283603e-13] Minimization converged after 9 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 46 steps. Final forces: [[ 8.11839874e-04 -6.04463410e-03 -1.13584202e-03] [ 8.28720047e-04 -4.51369861e-03 -8.76091366e-03] [-2.47558958e-04 1.27917261e-03 -1.45554017e-03] [-2.22688717e-04 1.37373439e-03 1.74357535e-04] [-8.38877588e-04 6.08299008e-03 1.24430684e-03] [-3.58255089e-03 -9.94617184e-04 5.90704732e-03] [ 6.38903079e-05 -1.31341664e-03 1.41537782e-03] [ 1.92519538e-04 -1.55813632e-03 -2.64943858e-04] [-3.83217240e-04 5.73652935e-03 8.45874965e-04] [-4.84904490e-06 -3.66117006e-05 8.22414802e-05] [ 1.74771686e-04 3.22176732e-04 1.55436053e-03] [ 3.20800099e-03 -3.33488611e-04 3.93673210e-04]] Final stress: [-9.12845681e-04 -8.93544662e-04 -8.72386989e-04 -1.03804415e-04 -9.16730095e-05 9.52732658e-05] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 44 steps. Final forces: [[-7.98637707e-06 1.55435046e-04 -1.10347872e-04] [ 1.10418537e-03 -5.93301638e-04 6.54444338e-04] [-5.53699979e-04 -4.28159026e-03 -3.33207640e-03] [-2.73178373e-04 -1.31782252e-03 2.29574481e-03] [ 3.23163437e-05 -2.01700532e-04 -6.78204217e-05] [-6.62418882e-04 3.99728433e-04 -1.84647196e-03] [ 1.60312015e-03 6.78282481e-04 -1.64153550e-03] [ 2.79222910e-04 9.99688712e-04 -2.10063230e-03] [-1.01947619e-03 -1.05794264e-04 2.34654235e-04] [-4.06250142e-04 4.13484297e-04 3.98702063e-03] [ 1.73206098e-04 4.36637801e-04 1.23572349e-03] [-2.69040921e-04 3.41695245e-03 6.91296953e-04]] Final stress: [-9.40819130e-04 -9.38391236e-04 -9.41839270e-04 -9.94567301e-05 1.02430950e-04 -9.94592089e-05] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 1.27228647e-03 -7.78720768e-05 -4.47512553e-04] [ 1.63014255e-04 -2.30481724e-03 -6.54488359e-05] [-5.16696853e-05 5.74793465e-05 2.18625696e-03] [-1.54291484e-03 1.54121495e-03 1.54878241e-03] [ 1.63537783e-03 -4.24969002e-03 -1.32818287e-02] [-1.46606951e-04 1.83681792e-03 2.23102998e-04] [ 2.88781939e-04 8.75745121e-04 -1.80127800e-03] [-7.74758142e-03 -2.36446317e-03 -2.22730596e-03] [-1.64073038e-05 4.67999317e-04 -1.57654163e-04] [ 8.78033132e-03 6.61842116e-03 -1.06411000e-04] [-2.37646126e-04 -6.02356648e-04 1.48583353e-04] [-2.39696549e-03 -1.79847867e-03 1.39807135e-02]] Final stress: [-4.90308810e-05 -3.88419775e-05 -4.16982914e-05 8.10080127e-06 4.70774913e-06 3.46605437e-06] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 6.86970099e-05 -7.13415455e-04 2.18559455e-03] [ 7.23023797e-05 -5.05312371e-04 3.46868541e-04] [-3.84091958e-05 -6.88683440e-04 1.01626348e-04] [ 5.33776757e-04 6.14664115e-04 2.16476562e-04] [ 1.75318036e-03 8.99179568e-04 2.95166766e-04] [-1.81026950e-04 3.52967941e-04 -1.34219815e-04] [ 9.34508577e-05 7.64123664e-04 2.24572666e-04] [-2.51491905e-04 3.65122772e-05 -3.70079877e-04] [ 4.58944071e-04 8.30867597e-04 -2.97367500e-04] [-2.88692279e-04 -1.04460358e-03 1.47449308e-04] [-2.39926575e-03 -4.98872957e-04 2.37704124e-04] [ 1.78534643e-04 -4.74273604e-05 -2.95379167e-03]] Final stress: [-1.47297392e-05 -8.61704189e-06 -2.46250522e-05 7.34432873e-07 8.97054991e-07 6.70009686e-07] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 43 steps. Final forces: [[ 1.42311881e-03 -8.90323470e-05 -5.97202647e-04] [ 1.88599097e-04 -5.85903213e-04 4.68389550e-04] [-2.67673179e-03 -1.19720363e-03 -8.56428614e-04] [ 1.82785195e-04 -1.41322916e-03 -5.21222404e-04] [-1.70937383e-03 2.40220775e-04 5.95121337e-04] [-1.62764744e-04 4.20414646e-04 -4.83291651e-04] [-3.17365616e-03 2.09024704e-03 1.09583916e-03] [-3.56086682e-04 3.99756666e-04 7.52898789e-05] [ 6.25636416e-03 9.57725583e-04 -4.97654751e-05] [-7.07309160e-05 2.02942402e-04 6.61884988e-04] [ 3.89942974e-04 1.05951890e-03 -1.50075831e-04] [-2.91466115e-04 -2.08545766e-03 -2.38538293e-04]] Final stress: [-9.52764244e-04 -9.40579529e-04 -9.49701981e-04 -9.85269561e-05 1.00802309e-04 -9.68286574e-05] Minimization converged after 36 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 43 steps. Final forces: [[-6.47458761e-05 -1.76318567e-04 -5.30225709e-05] [-5.00970462e-03 1.44761796e-03 9.79597385e-05] [-5.03197755e-04 5.60665745e-04 1.18922342e-03] [-4.43071739e-03 -1.37771225e-04 -9.03959654e-05] [ 1.78877851e-04 -5.21160282e-05 6.48969748e-05] [ 4.85829951e-03 -1.31373941e-03 -7.83107917e-05] [ 2.93325101e-04 -1.84111315e-03 -6.99490834e-04] [ 2.29396581e-03 -8.52849845e-04 -3.38235221e-04] [ 1.32631756e-05 1.94407484e-04 1.82383124e-04] [ 2.23937240e-03 6.17561630e-04 -4.57495647e-04] [-1.55069906e-04 2.04420635e-04 1.27116659e-05] [ 2.86331711e-04 1.34923477e-03 1.69776104e-04]] Final stress: [-9.49420198e-04 -9.33107975e-04 -9.29921532e-04 9.96141639e-05 -1.00299494e-04 -9.41174040e-05] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 40 steps. Final forces: [[-4.33003431e-04 -2.53903462e-04 -3.80772530e-04] [ 5.98536651e-05 6.74161891e-05 5.41379427e-05] [ 3.62760234e-04 6.07982352e-04 -5.42936362e-05] [-5.35997942e-04 -8.79058189e-05 -6.97934008e-05] [ 7.05448042e-04 4.70247951e-05 -4.73639724e-04] [-5.73324304e-05 -5.76822651e-05 -4.39917716e-05] [-3.96751756e-04 -5.93341318e-04 6.19565518e-05] [ 5.58090705e-04 6.51774551e-05 7.46433102e-05] [ 3.57781684e-05 4.18582615e-06 -3.18725460e-06] [-3.53896496e-05 1.89674387e-04 -2.00264848e-05] [-1.73612651e-04 8.38228705e-05 2.62965617e-06] [-8.98429549e-05 -7.24510100e-05 8.52337341e-04]] Final stress: [-9.33655391e-04 -9.46897161e-04 -9.45482412e-04 9.89773534e-05 9.90705612e-05 9.91341857e-05] Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 2.05206001e-04 -1.60730222e-04 7.91245599e-04] [ 5.95848653e-04 -8.03412113e-04 -1.27227288e-04] [ 5.68535982e-05 -7.45947338e-05 -2.60664926e-03] [ 4.13064707e-03 1.19222987e-03 1.40147640e-03] [ 4.98697396e-05 -1.78775101e-04 1.11038719e-04] [-3.06790356e-04 6.57534798e-04 7.47596705e-04] [-1.57702732e-04 1.55530486e-04 2.56488499e-03] [-8.60602955e-03 -1.56099035e-03 -1.16071765e-03] [-2.89058297e-04 1.45877315e-04 -6.20369417e-04] [ 4.57623162e-03 2.87824733e-04 -1.98994469e-04] [-5.40205598e-04 -2.33532009e-04 -5.77329096e-04] [ 2.85129857e-04 5.73037332e-04 -3.24955222e-04]] Final stress: [-5.49405395e-05 -1.01169352e-05 -2.24277516e-05 -3.43428146e-06 -1.61962668e-06 -4.27534694e-06] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-8.31630909e-04 -7.17434984e-04 9.78128202e-05] [-6.22183209e-03 -1.01332243e-02 -3.17359432e-03] [ 2.11949061e-03 6.31481552e-04 4.90851025e-03] [-1.25611747e-04 1.24208579e-03 1.45855308e-04] [ 8.15251648e-04 -1.82993896e-03 3.92615213e-04] [-2.42005638e-03 -2.41392508e-03 -4.54546687e-04] [-2.45399999e-03 -4.92389845e-04 -3.94427193e-03] [-2.45284550e-04 -1.24793681e-03 2.63377722e-04] [-9.02179807e-04 1.36803767e-02 1.23278390e-04] [ 9.38847625e-05 1.99739814e-03 -1.61069091e-04] [ 6.46031228e-04 2.82228207e-04 1.48060161e-03] [ 9.52593722e-03 -9.98720427e-04 3.21430709e-04]] Final stress: [-1.78570656e-05 -5.41399808e-05 1.37082313e-05 -1.10447681e-06 -8.13930694e-06 7.73499834e-06] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 40 steps. Final forces: [[ 1.17987447e-05 -4.72378723e-05 1.53352686e-05] [-7.20367460e-04 -3.72010721e-05 -9.49488738e-04] [ 9.68778543e-04 -1.09598530e-03 -3.51978618e-04] [-2.24163375e-05 3.38773347e-05 7.22228094e-04] [-2.38285540e-05 5.89772509e-05 -1.82916690e-05] [ 7.04281220e-04 4.47092731e-05 9.80942394e-04] [-4.42011604e-04 -2.72264024e-03 -1.84880244e-03] [ 4.28280276e-05 -2.77649112e-05 -7.57806565e-04] [-6.35797873e-04 -6.85643331e-05 9.64314751e-05] [-2.52265341e-04 1.67021311e-04 1.75517229e-03] [-3.90502899e-06 -2.97194944e-06 -3.33383096e-05] [ 3.72905662e-04 3.69778051e-03 3.89596814e-04]] Final stress: [-9.44090480e-04 -9.49461269e-04 -9.28291227e-04 -9.93684094e-05 9.91570335e-05 -9.90713200e-05] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 40 steps. Final forces: [[ 2.12928843e-04 -7.01134540e-04 -1.32994627e-03] [-1.42512667e-04 -1.21334745e-04 -5.08142368e-04] [ 1.01880351e-04 -2.21701272e-05 9.22403085e-05] [ 6.36687985e-04 -5.13665376e-05 4.77765004e-04] [ 2.65568355e-04 -2.16954818e-04 6.48664005e-04] [ 1.19612797e-04 1.26035021e-04 5.28735649e-04] [-9.23158300e-05 3.20902784e-05 -8.97738725e-05] [-6.22237405e-04 5.90345759e-05 -5.12088284e-04] [ 4.22312225e-06 -3.21539440e-06 3.60971242e-05] [-8.27638153e-05 9.50066958e-04 -1.00124827e-04] [-3.89252323e-04 4.10968265e-05 2.70925137e-05] [-1.18194127e-05 -9.21474973e-05 7.29481022e-04]] Final stress: [-9.47475650e-04 -9.42799987e-04 -9.29377444e-04 9.84146847e-05 9.88705605e-05 9.88795240e-05] Minimization converged after 24 steps. Minimization converged after 24 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.14647836e-01 -9.77916558e-03 2.85566068e+00] [ 1.14647833e-01 9.77915699e-03 2.85566064e+00] [ 1.14647836e-01 -9.77916430e-03 -2.85566068e+00] [-1.14647833e-01 9.77915695e-03 -2.85566064e+00] [ 1.14647836e-01 9.77916558e-03 -2.85566068e+00] [-1.14647833e-01 -9.77915699e-03 -2.85566064e+00] [-1.14647836e-01 9.77916430e-03 2.85566068e+00] [ 1.14647833e-01 -9.77915695e-03 2.85566064e+00] [ 1.31765432e-12 -1.45908285e-12 1.33293376e-11] [ 3.31341898e-12 -5.63474267e-12 -3.37432304e-11] [-1.75197357e-12 -4.13780121e-13 -2.30993003e-11] [-4.51914894e-12 -4.61648775e-12 5.38531442e-11]] Final stress: [-3.12658699e-04 -4.41884127e-03 -8.08521690e-02 -7.00476539e-12 4.76714489e-11 -8.98158483e-13] Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 5.68365526e-02 2.62257470e+00 -7.79586988e-02] [-5.68365526e-02 -2.62257471e+00 -7.79586989e-02] [-5.68365527e-02 2.62257471e+00 7.79586988e-02] [ 5.68365527e-02 -2.62257471e+00 7.79586989e-02] [-5.68365525e-02 -2.62257470e+00 7.79586988e-02] [ 5.68365527e-02 2.62257471e+00 7.79586989e-02] [ 5.68365527e-02 -2.62257471e+00 -7.79586988e-02] [-5.68365527e-02 2.62257471e+00 -7.79586989e-02] [-5.24964794e-11 4.09262131e-10 3.64244320e-11] [-4.87790919e-11 3.80352416e-10 -3.34833133e-11] [-1.53680679e-11 -1.16286092e-10 1.04666276e-11] [-9.14124332e-12 -6.45998810e-11 -5.54505053e-12]] Final stress: [-4.76559934e-03 -7.33858368e-02 -2.08339080e-04 -3.62473428e-13 -1.10702234e-13 -6.07237419e-12] Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.62257465e+00 -7.79586780e-02 5.68365906e-02] [-2.62257458e+00 7.79586768e-02 5.68365887e-02] [-2.62257462e+00 -7.79586774e-02 -5.68365897e-02] [ 2.62257462e+00 7.79586774e-02 -5.68365897e-02] [-2.62257465e+00 7.79586780e-02 -5.68365906e-02] [ 2.62257458e+00 -7.79586768e-02 -5.68365887e-02] [ 2.62257462e+00 7.79586774e-02 5.68365897e-02] [-2.62257462e+00 -7.79586774e-02 5.68365897e-02] [-5.77766723e-11 -4.99046637e-12 8.05466804e-12] [-2.33591146e-10 -2.05644529e-11 -2.87614932e-11] [ 1.32705624e-10 -1.16304466e-11 -1.65484709e-11] [-2.29622765e-10 2.03817102e-11 -2.85991786e-11]] Final stress: [-7.33858336e-02 -2.08339021e-04 -4.76559942e-03 1.26790091e-12 7.49229848e-11 5.37992897e-13] Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.85566060e+00 -1.14647813e-01 -9.77912777e-03] [-2.85566061e+00 1.14647813e-01 -9.77912649e-03] [-2.85566064e+00 -1.14647816e-01 9.77913511e-03] [ 2.85566064e+00 1.14647816e-01 9.77913508e-03] [-2.85566060e+00 1.14647813e-01 9.77912777e-03] [ 2.85566061e+00 -1.14647813e-01 9.77912649e-03] [ 2.85566064e+00 1.14647816e-01 -9.77913511e-03] [-2.85566064e+00 -1.14647816e-01 -9.77913508e-03] [ 1.40907286e-11 1.45129742e-12 -1.63716263e-12] [-3.65190100e-11 -3.00648395e-12 -2.75171552e-12] [ 4.38571401e-11 -3.65803221e-12 -3.83722221e-12] [-3.61746189e-11 3.57491814e-12 -7.24187377e-12]] Final stress: [-8.08521673e-02 -3.12658645e-04 -4.41884127e-03 -8.48978248e-13 -7.48715934e-12 -4.76385332e-11] Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-7.79587205e-02 5.68365185e-02 2.62257481e+00] [ 7.79587268e-02 -5.68365045e-02 2.62257486e+00] [ 7.79587193e-02 5.68365164e-02 -2.62257473e+00] [-7.79587261e-02 -5.68365036e-02 -2.62257483e+00] [ 7.79587205e-02 -5.68365185e-02 -2.62257481e+00] [-7.79587267e-02 5.68365046e-02 -2.62257486e+00] [-7.79587193e-02 -5.68365164e-02 2.62257473e+00] [ 7.79587261e-02 5.68365036e-02 2.62257483e+00] [-7.57145735e-12 1.16516519e-11 -8.63926708e-11] [ 2.47441928e-11 -3.44635431e-11 -2.79271495e-10] [-3.41721373e-11 -4.80696316e-11 -3.87151200e-10] [-8.22356072e-13 -6.20656304e-13 9.98534588e-12]] Final stress: [-2.08339145e-04 -4.76559925e-03 -7.33858404e-02 4.08175244e-11 -9.72387781e-11 1.96600747e-12] Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-9.77914079e-03 2.85566063e+00 -1.14647821e-01] [ 9.77914076e-03 -2.85566063e+00 -1.14647821e-01] [ 9.77914080e-03 2.85566063e+00 1.14647821e-01] [-9.77914079e-03 -2.85566063e+00 1.14647821e-01] [ 9.77914080e-03 -2.85566063e+00 1.14647821e-01] [-9.77914076e-03 2.85566063e+00 1.14647821e-01] [-9.77914080e-03 -2.85566063e+00 -1.14647821e-01] [ 9.77914079e-03 2.85566063e+00 -1.14647821e-01] [-6.44137521e-13 5.41187407e-12 6.60153356e-13] [-3.75252607e-12 4.51669813e-11 -3.78762299e-12] [-5.19748133e-12 -2.89215318e-11 2.88000179e-12] [-1.60263469e-12 -2.57356358e-11 -2.10777229e-12]] Final stress: [-4.41884127e-03 -8.08521678e-02 -3.12658663e-04 -1.20657600e-14 -3.00318243e-14 1.82666714e-13] Minimization converged after 10 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 36 steps. Minimization converged after 32 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.01,_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]: [[-0.27428 0.06651 0.06651 -0. -0. -0. ] [ 0.06651 -0.27428 0.06651 -0. 0. 0. ] [ 0.06651 0.06651 -0.27428 0. -0. 0. ] [-0. -0. 0. -0.00316 -0. 0. ] [-0. 0. -0. -0. -0.00316 0. ] [-0. 0. 0. 0. 0. -0.00316]] 95%% Error estimate [ASE units]: [[2824.18615 17.18964 17.18964 0. 0. 0. ] [ 17.18964 2824.18615 17.18964 0. 0. 0. ] [ 17.18964 17.18964 2824.18615 0. 0. 0. ] [ 0. 0. 0. 705.98556 0. 0. ] [ 0. 0. 0. 0. 705.98556 0.00001] [ 0. 0. 0. 0. 0.00001 705.98556]] WARNING: Maximum standard error estimate (1/2 of the error given by numdifftools) 1412.093074 is too big compared to maximum elastic constant component 0.274284 [ASE units] and requested fractional tolerance 0.010000. Maximum deviation from material symmetry [ASE units]: 0.000000 Unable to compute elastic constants with method energy-condensed, escalating to method stress-condensed Attempting to compute elastic constants with method stress-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)) The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 3 steps. Final forces: [[ 3.77521021e+00 3.76526107e+00 3.76364824e+00] [ 2.09380362e+00 -5.23814719e-01 -2.10470924e+00] [-5.32835606e-01 -2.10744056e+00 2.10651966e+00] [-2.09613935e+00 2.10875597e+00 -5.28745368e-01] [-3.77521133e+00 -3.76526215e+00 -3.76364934e+00] [-2.09380045e+00 5.23811466e-01 2.10471207e+00] [ 5.32831852e-01 2.10744230e+00 -2.10651534e+00] [ 2.09614167e+00 -2.10875209e+00 5.28741829e-01] [ 3.56186385e-06 3.31749607e-06 3.42402556e-06] [-2.07613219e-06 7.22090265e-07 -4.17266465e-06] [ 7.48664231e-07 -3.73158965e-06 -2.70967354e-06] [-2.85802151e-06 -1.59175791e-06 9.38784460e-07]] Final stress: [-0.00083724 -0.00053164 -0.00058762 0.01108888 0.01107759 0.01109422] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.30790849e-01 -2.27676699e-02 2.61435735e+00] [ 1.30790849e-01 2.27676699e-02 2.61435735e+00] [ 1.30790849e-01 -2.27676699e-02 -2.61435735e+00] [-1.30790849e-01 2.27676699e-02 -2.61435735e+00] [ 1.30790849e-01 2.27676699e-02 -2.61435735e+00] [-1.30790849e-01 -2.27676699e-02 -2.61435735e+00] [-1.30790849e-01 2.27676699e-02 2.61435735e+00] [ 1.30790849e-01 -2.27676699e-02 2.61435735e+00] [ 7.07114922e-12 -9.58944035e-12 7.80300269e-11] [ 7.17513549e-12 -1.01227360e-11 -7.94468935e-11] [-4.73933393e-12 -6.48484044e-12 -5.56632518e-11] [-5.55903934e-12 -7.82038323e-12 6.56954491e-11]] Final stress: [-3.48546157e-04 -4.88060094e-03 -7.51616271e-02 -1.01520309e-13 9.24067587e-14 -4.10112422e-16] Minimization converged after 10 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.61435733e+00 -1.30790845e-01 -2.27676646e-02] [-2.61435733e+00 1.30790845e-01 -2.27676646e-02] [-2.61435733e+00 -1.30790845e-01 2.27676646e-02] [ 2.61435733e+00 1.30790845e-01 2.27676646e-02] [-2.61435733e+00 1.30790845e-01 2.27676646e-02] [ 2.61435733e+00 -1.30790845e-01 2.27676646e-02] [ 2.61435733e+00 1.30790845e-01 -2.27676646e-02] [-2.61435733e+00 -1.30790845e-01 -2.27676646e-02] [ 1.10854437e-10 9.95753480e-12 -1.38139500e-11] [-8.19624368e-11 -7.04786229e-12 -9.81714710e-12] [ 6.45425935e-11 -5.46107604e-12 -7.57754970e-12] [-8.33058067e-11 7.47370221e-12 -1.03552722e-11]] Final stress: [-7.51616266e-02 -3.48546148e-04 -4.88060095e-03 -9.80636928e-15 -3.72225037e-14 -2.19924953e-13] Minimization converged after 10 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-2.27676762e-02 2.61435736e+00 -1.30790853e-01] [ 2.27676762e-02 -2.61435736e+00 -1.30790853e-01] [ 2.27676762e-02 2.61435736e+00 1.30790853e-01] [-2.27676762e-02 -2.61435736e+00 1.30790853e-01] [ 2.27676762e-02 -2.61435736e+00 1.30790853e-01] [-2.27676762e-02 2.61435736e+00 1.30790853e-01] [-2.27676762e-02 -2.61435736e+00 -1.30790853e-01] [ 2.27676762e-02 2.61435736e+00 -1.30790853e-01] [-5.95155869e-12 4.84216348e-11 4.47276070e-12] [-7.60580487e-12 6.36881659e-11 -5.38133427e-12] [-1.11324283e-11 -8.78463968e-11 7.87936383e-12] [-8.99141872e-12 -7.58644259e-11 -6.52981835e-12]] Final stress: [-4.88060093e-03 -7.51616276e-02 -3.48546168e-04 -1.43234440e-13 -4.88888679e-15 -1.05281111e-13] Minimization converged after 10 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.26622258e-01 -2.51560382e-02 2.84070960e+00] [ 1.26622258e-01 2.51560382e-02 2.84070960e+00] [ 1.26622258e-01 -2.51560382e-02 -2.84070960e+00] [-1.26622258e-01 2.51560382e-02 -2.84070960e+00] [ 1.26622258e-01 2.51560382e-02 -2.84070960e+00] [-1.26622258e-01 -2.51560382e-02 -2.84070960e+00] [-1.26622258e-01 2.51560382e-02 2.84070960e+00] [ 1.26622258e-01 -2.51560382e-02 2.84070960e+00] [ 3.04857528e-12 -4.00676714e-12 3.30480088e-11] [ 4.18423629e-12 -6.06192874e-12 -4.63482586e-11] [-2.73406298e-12 -1.38797307e-12 -3.42019746e-11] [-6.62775390e-13 1.08772713e-12 1.02369224e-11]] Final stress: [-3.44377059e-04 -4.50914087e-03 -8.09128299e-02 -2.01285101e-13 2.76400303e-14 5.73014654e-15] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.84070960e+00 -1.26622258e-01 -2.51560382e-02] [-2.84070960e+00 1.26622258e-01 -2.51560382e-02] [-2.84070960e+00 -1.26622258e-01 2.51560382e-02] [ 2.84070960e+00 1.26622258e-01 2.51560382e-02] [-2.84070960e+00 1.26622258e-01 2.51560382e-02] [ 2.84070960e+00 -1.26622258e-01 2.51560382e-02] [ 2.84070960e+00 1.26622258e-01 -2.51560382e-02] [-2.84070960e+00 -1.26622258e-01 -2.51560382e-02] [ 2.05202522e-11 1.91530125e-12 -2.95416469e-12] [-3.28650440e-11 -2.69395617e-12 -1.73117076e-12] [ 9.27480315e-12 -4.82669460e-13 1.73502879e-12] [-4.05284695e-11 3.83419685e-12 -5.72197845e-12]] Final stress: [-8.09128299e-02 -3.44377059e-04 -4.50914087e-03 -4.17563810e-16 -1.83714139e-13 -6.06438455e-16] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-2.51560382e-02 2.84070960e+00 -1.26622258e-01] [ 2.51560382e-02 -2.84070960e+00 -1.26622258e-01] [ 2.51560382e-02 2.84070960e+00 1.26622258e-01] [-2.51560382e-02 -2.84070960e+00 1.26622258e-01] [ 2.51560382e-02 -2.84070960e+00 1.26622258e-01] [-2.51560382e-02 2.84070960e+00 1.26622258e-01] [-2.51560382e-02 -2.84070960e+00 -1.26622258e-01] [ 2.51560382e-02 2.84070960e+00 -1.26622258e-01] [-2.70575229e-12 1.95568891e-11 1.80890025e-12] [-1.40498724e-13 2.67257327e-11 -2.05273298e-12] [-7.62520602e-12 -4.16104928e-11 4.12681000e-12] [-1.65917280e-12 -3.22106786e-11 -2.63666866e-12]] Final stress: [-4.50914087e-03 -8.09128299e-02 -3.44377059e-04 -7.44654753e-15 2.82143452e-15 -1.32321710e-13] Minimization converged after 9 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.11118948e-01 -4.62856669e-03 2.84879893e+00] [ 1.11118947e-01 4.62856278e-03 2.84879892e+00] [ 1.11118948e-01 -4.62856536e-03 -2.84879894e+00] [-1.11118947e-01 4.62856269e-03 -2.84879892e+00] [ 1.11118948e-01 4.62856671e-03 -2.84879893e+00] [-1.11118947e-01 -4.62856278e-03 -2.84879892e+00] [-1.11118948e-01 4.62856537e-03 2.84879894e+00] [ 1.11118947e-01 -4.62856268e-03 2.84879892e+00] [ 5.81795723e-12 -9.98820471e-12 5.92472738e-11] [ 2.07793505e-12 -6.25793861e-12 -1.69515513e-11] [-1.40383538e-12 -1.47151735e-12 -1.93818295e-11] [-7.39464046e-12 -1.09057763e-11 8.34958769e-11]] Final stress: [-3.02791689e-04 -4.41863345e-03 -8.05453470e-02 -7.70097759e-12 1.99171049e-11 -9.74214795e-13] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.84879891e+00 -1.11118940e-01 -4.62855365e-03] [-2.84879892e+00 1.11118939e-01 -4.62855079e-03] [-2.84879889e+00 -1.11118938e-01 4.62854969e-03] [ 2.84879890e+00 1.11118938e-01 4.62854816e-03] [-2.84879891e+00 1.11118940e-01 4.62855366e-03] [ 2.84879892e+00 -1.11118939e-01 4.62855079e-03] [ 2.84879889e+00 1.11118938e-01 -4.62854969e-03] [-2.84879890e+00 -1.11118938e-01 -4.62854816e-03] [ 5.18161070e-11 5.08863784e-12 -8.86329898e-12] [-2.86297652e-11 -2.15803764e-12 -2.49503196e-12] [ 8.05746581e-11 -6.94518054e-12 -8.72019124e-12] [-3.00308667e-11 3.11578541e-12 -6.20620222e-12]] Final stress: [-8.05453461e-02 -3.02791665e-04 -4.41863347e-03 -9.06682347e-13 -2.76298367e-11 1.98471072e-11] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-4.62855831e-03 2.84879892e+00 -1.11118944e-01] [ 4.62855830e-03 -2.84879892e+00 -1.11118944e-01] [ 4.62855831e-03 2.84879892e+00 1.11118944e-01] [-4.62855828e-03 -2.84879892e+00 1.11118944e-01] [ 4.62855831e-03 -2.84879892e+00 1.11118944e-01] [-4.62855831e-03 2.84879892e+00 1.11118944e-01] [-4.62855831e-03 -2.84879892e+00 -1.11118944e-01] [ 4.62855829e-03 2.84879892e+00 -1.11118944e-01] [ 4.79852269e-13 -1.18844344e-12 -7.77676534e-15] [-4.55657734e-12 5.23363575e-11 -4.34108305e-12] [-8.12327983e-12 -5.37196954e-11 5.15505694e-12] [-3.75102727e-12 -4.39623893e-11 -3.61564945e-12]] Final stress: [-4.41863346e-03 -8.05453466e-02 -3.02791679e-04 -1.95830501e-13 -1.82316533e-14 -9.54610550e-14] Minimization converged after 9 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.03228632e-01 1.30698528e-02 2.73212215e+00] [ 1.03228632e-01 -1.30698528e-02 2.73212215e+00] [ 1.03228632e-01 1.30698528e-02 -2.73212215e+00] [-1.03228632e-01 -1.30698527e-02 -2.73212215e+00] [ 1.03228632e-01 -1.30698528e-02 -2.73212215e+00] [-1.03228632e-01 1.30698528e-02 -2.73212215e+00] [-1.03228632e-01 -1.30698528e-02 2.73212215e+00] [ 1.03228632e-01 1.30698528e-02 2.73212215e+00] [ 4.29575819e-12 -5.64348568e-12 4.63284966e-11] [ 8.08386691e-12 -1.10844667e-11 -8.91897667e-11] [-6.56803778e-12 -9.40350575e-12 -7.59223795e-11] [-2.84679225e-12 -4.13852286e-12 3.32571748e-11]] Final stress: [-2.77521548e-04 -4.64211979e-03 -7.72215020e-02 -1.01401799e-13 -1.21728311e-12 -3.73684339e-16] Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.73212215e+00 -1.03228632e-01 1.30698532e-02] [-2.73212215e+00 1.03228632e-01 1.30698532e-02] [-2.73212215e+00 -1.03228632e-01 -1.30698530e-02] [ 2.73212215e+00 1.03228632e-01 -1.30698530e-02] [-2.73212215e+00 1.03228632e-01 -1.30698532e-02] [ 2.73212215e+00 -1.03228632e-01 -1.30698532e-02] [ 2.73212215e+00 1.03228632e-01 1.30698530e-02] [-2.73212215e+00 -1.03228632e-01 1.30698530e-02] [ 3.68958197e-11 3.41790485e-12 -4.27849423e-12] [-7.80655540e-11 -6.87915003e-12 -9.42601552e-12] [ 6.55306920e-11 -5.59383095e-12 -8.31804070e-12] [-8.37605540e-11 7.58232366e-12 -1.07061304e-11]] Final stress: [-7.72215020e-02 -2.77521547e-04 -4.64211979e-03 -5.24369128e-15 -1.77135725e-13 -1.86799948e-12] Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 1.30698531e-02 2.73212215e+00 -1.03228632e-01] [-1.30698530e-02 -2.73212215e+00 -1.03228632e-01] [-1.30698530e-02 2.73212215e+00 1.03228632e-01] [ 1.30698531e-02 -2.73212215e+00 1.03228632e-01] [-1.30698531e-02 -2.73212215e+00 1.03228632e-01] [ 1.30698530e-02 2.73212215e+00 1.03228632e-01] [ 1.30698530e-02 -2.73212215e+00 -1.03228632e-01] [-1.30698531e-02 2.73212215e+00 -1.03228632e-01] [-8.35979896e-12 6.80743777e-11 6.24249697e-12] [-8.43683456e-12 6.87878643e-11 -5.99667538e-12] [-1.25784383e-11 -1.01562092e-10 9.21267229e-12] [-1.08591469e-11 -8.79836204e-11 -7.63107633e-12]] Final stress: [-4.64211979e-03 -7.72215020e-02 -2.77521547e-04 -1.46326050e-12 -1.26255505e-14 -2.11489018e-13] Minimization converged after 8 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-8.31667137e-02 5.95941528e-02 2.32449148e+00] [ 8.31667157e-02 -5.95941525e-02 2.32449155e+00] [ 8.31667176e-02 5.95941524e-02 -2.32449162e+00] [-8.31667157e-02 -5.95941526e-02 -2.32449155e+00] [ 8.31667138e-02 -5.95941528e-02 -2.32449149e+00] [-8.31667157e-02 5.95941525e-02 -2.32449155e+00] [-8.31667176e-02 -5.95941524e-02 2.32449162e+00] [ 8.31667156e-02 5.95941526e-02 2.32449155e+00] [ 4.43141218e-11 -6.62293831e-11 5.18091792e-10] [ 1.12508752e-11 -1.68383918e-11 -1.29800837e-10] [-1.18801080e-11 -1.86816118e-11 -1.42416079e-10] [-3.57507496e-11 -5.44070899e-11 4.21706670e-10]] Final stress: [-2.13765805e-04 -5.22393590e-03 -6.57482626e-02 -1.36676049e-10 -5.42858310e-13 2.32779036e-13] Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.32452014e+00 -8.31714709e-02 5.95855625e-02] [-2.32452027e+00 8.31714747e-02 5.95855620e-02] [-2.32452021e+00 -8.31714728e-02 -5.95855622e-02] [ 2.32452021e+00 8.31714729e-02 -5.95855621e-02] [-2.32452014e+00 8.31714709e-02 -5.95855624e-02] [ 2.32452027e+00 -8.31714747e-02 -5.95855620e-02] [ 2.32452021e+00 8.31714728e-02 5.95855622e-02] [-2.32452021e+00 -8.31714729e-02 5.95855621e-02] [ 4.76530149e-10 4.07783807e-11 -6.09788886e-11] [-1.39665612e-10 -1.17041238e-11 -1.84417481e-11] [ 5.53296520e-10 -4.68217687e-11 -7.11316561e-11] [-1.75268022e-10 1.51538088e-11 -2.25760521e-11]] Final stress: [-6.57492095e-02 -2.13778325e-04 -5.22391636e-03 2.30537727e-13 -1.34976514e-10 -6.10054234e-13] Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 5.95942363e-02 2.32449121e+00 -8.31666675e-02] [-5.95942360e-02 -2.32449127e+00 -8.31666694e-02] [-5.95942360e-02 2.32449127e+00 8.31666695e-02] [ 5.95942359e-02 -2.32449134e+00 8.31666713e-02] [-5.95942363e-02 -2.32449121e+00 8.31666676e-02] [ 5.95942361e-02 2.32449127e+00 8.31666694e-02] [ 5.95942360e-02 -2.32449127e+00 -8.31666695e-02] [-5.95942359e-02 2.32449134e+00 -8.31666713e-02] [-7.23885119e-11 5.66642613e-10 4.84070162e-11] [-6.13433609e-11 4.75812278e-10 -4.03503481e-11] [-2.17931506e-11 -1.67976522e-10 1.44798895e-11] [-1.84508797e-11 -1.40349510e-10 -1.17285487e-11]] Final stress: [-5.22393609e-03 -6.57482534e-02 -2.13765683e-04 -7.48280461e-13 2.30796597e-13 -1.35387974e-10] Minimization converged after 6 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.69641424e-02 -6.77095330e-01 5.97092337e-01] [ 1.69641424e-02 6.77095329e-01 5.97092337e-01] [ 1.69641424e-02 -6.77095330e-01 -5.97092336e-01] [-1.69641424e-02 6.77095329e-01 -5.97092337e-01] [ 1.69641424e-02 6.77095330e-01 -5.97092337e-01] [-1.69641424e-02 -6.77095329e-01 -5.97092337e-01] [-1.69641424e-02 6.77095330e-01 5.97092336e-01] [ 1.69641424e-02 -6.77095329e-01 5.97092337e-01] [-5.67657032e-13 4.73007744e-12 -1.08379972e-12] [-6.56086296e-13 4.72621942e-12 2.17936780e-12] [-3.86496390e-13 -5.72719649e-12 2.41395792e-12] [-4.69964345e-13 -6.79833967e-12 -2.73647771e-12]] Final stress: [-4.72223847e-05 1.73659274e-02 -1.65343455e-02 -2.99184444e-13 -2.65003037e-13 -2.20008419e-13] Minimization converged after 10 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 5.97092365e-01 -1.69641440e-02 -6.77095335e-01] [-5.97092380e-01 1.69641459e-02 -6.77095340e-01] [-5.97092339e-01 -1.69641428e-02 6.77095326e-01] [ 5.97092337e-01 1.69641424e-02 6.77095326e-01] [-5.97092365e-01 1.69641440e-02 6.77095335e-01] [ 5.97092380e-01 -1.69641459e-02 6.77095340e-01] [ 5.97092339e-01 1.69641428e-02 -6.77095326e-01] [-5.97092337e-01 -1.69641424e-02 -6.77095326e-01] [-1.11466392e-12 -3.89591137e-13 2.95127811e-12] [ 2.66542344e-12 -3.78919118e-13 -5.84921001e-12] [-2.51887400e-12 -4.38558911e-13 -6.31528163e-12] [ 3.23852056e-13 -3.16857651e-13 2.86415336e-12]] Final stress: [-1.65343460e-02 -4.72223885e-05 1.73659274e-02 3.68399955e-12 -7.82871379e-12 4.71162556e-11] Minimization converged after 10 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-6.77095335e-01 5.97092365e-01 -1.69641440e-02] [ 6.77095326e-01 -5.97092339e-01 -1.69641428e-02] [ 6.77095326e-01 5.97092337e-01 1.69641424e-02] [-6.77095341e-01 -5.97092380e-01 1.69641459e-02] [ 6.77095335e-01 -5.97092364e-01 1.69641440e-02] [-6.77095326e-01 5.97092339e-01 1.69641428e-02] [-6.77095326e-01 -5.97092337e-01 -1.69641424e-02] [ 6.77095341e-01 5.97092380e-01 -1.69641459e-02] [ 4.32287539e-12 -6.32563446e-13 -4.91148788e-13] [-6.23734397e-12 -3.25517391e-12 -3.71022657e-13] [ 4.41890968e-12 -4.03788114e-13 -4.16000567e-13] [-5.45119505e-12 2.41451303e-12 -3.57935903e-13]] Final stress: [ 1.73659274e-02 -1.65343460e-02 -4.72223885e-05 4.70444888e-11 3.76014135e-12 -7.44045874e-12] Minimization converged after 10 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 10 steps. Minimization converged after 19 steps. Minimization converged after 10 steps. Minimization converged after 18 steps. Minimization converged after 10 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 9 steps. Minimization converged after 18 steps. Minimization converged after 9 steps. Minimization converged after 18 steps. Minimization converged after 9 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-3.86680119e-01 -4.39554453e-01 2.36359806e+00] [ 3.86679944e-01 4.39554190e-01 2.36359626e+00] [ 3.86680058e-01 -4.39554418e-01 -2.36359769e+00] [-3.86680005e-01 4.39554225e-01 -2.36359663e+00] [ 3.86680119e-01 4.39554453e-01 -2.36359806e+00] [-3.86679944e-01 -4.39554190e-01 -2.36359626e+00] [-3.86680058e-01 4.39554418e-01 2.36359769e+00] [ 3.86680005e-01 -4.39554225e-01 2.36359663e+00] [-1.26844368e-12 2.78971291e-12 -1.56525903e-11] [-8.28934144e-13 3.67286757e-12 7.74336151e-12] [-4.00110500e-13 -9.94038185e-13 -4.68580730e-12] [-3.67067488e-14 -6.13675777e-14 -1.65201186e-13]] Final stress: [-9.14327080e-04 -6.41939434e-03 -7.98098705e-02 7.02071394e-10 1.69618260e-09 -1.19112599e-13] Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.36359712e+00 -3.86680006e-01 -4.39554300e-01] [-2.36359721e+00 3.86680056e-01 -4.39554342e-01] [-2.36359743e+00 -3.86680071e-01 4.39554343e-01] [ 2.36359688e+00 3.86679993e-01 4.39554302e-01] [-2.36359712e+00 3.86680006e-01 4.39554300e-01] [ 2.36359721e+00 -3.86680056e-01 4.39554342e-01] [ 2.36359743e+00 3.86680071e-01 -4.39554343e-01] [-2.36359688e+00 -3.86679993e-01 -4.39554302e-01] [-1.03874687e-11 -1.14915022e-12 5.14582821e-12] [-1.14099841e-11 -9.72930070e-13 -2.05091499e-12] [-2.58726374e-12 2.51326737e-13 1.03973774e-12] [-3.95794508e-12 9.50767243e-14 2.01302863e-12]] Final stress: [-7.98098706e-02 -9.14327080e-04 -6.41939434e-03 4.95094063e-11 4.47307728e-10 1.23195512e-11] Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-4.39554328e-01 2.36359711e+00 -3.86680034e-01] [ 4.39554315e-01 -2.36359698e+00 -3.86680014e-01] [ 4.39554328e-01 2.36359732e+00 3.86680050e-01] [-4.39554314e-01 -2.36359723e+00 3.86680027e-01] [ 4.39554328e-01 -2.36359711e+00 3.86680034e-01] [-4.39554315e-01 2.36359698e+00 3.86680014e-01] [-4.39554328e-01 -2.36359732e+00 -3.86680050e-01] [ 4.39554314e-01 2.36359723e+00 -3.86680027e-01] [ 3.02258218e-12 -8.59235079e-12 -8.69030542e-13] [-2.56050736e-12 -9.07274256e-13 -1.75262582e-13] [ 2.94264613e-12 1.77096116e-11 -1.48769885e-12] [-1.32835409e-12 1.27498012e-12 -4.98628916e-14]] Final stress: [-6.41939434e-03 -7.98098706e-02 -9.14327080e-04 1.57502463e-11 -1.65241511e-11 -4.49352040e-10] Minimization converged after 6 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 6 steps. Minimization converged after 15 steps. Minimization converged after 6 steps. Minimization converged after 15 steps. Minimization converged after 6 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 19 steps. Minimization converged after 8 steps. Minimization converged after 19 steps. Minimization converged after 8 steps. Minimization converged after 19 steps. Minimization converged after 8 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 18 steps. Minimization converged after 6 steps. Minimization converged after 18 steps. Minimization converged after 6 steps. Minimization converged after 18 steps. Minimization converged after 6 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-2.03835649e-01 -4.86887544e-01 1.74611562e+00] [ 2.03835764e-01 4.86887536e-01 1.74611761e+00] [ 2.03835306e-01 -4.86888208e-01 -1.74611385e+00] [-2.03835725e-01 4.86887465e-01 -1.74611736e+00] [ 2.03835649e-01 4.86887544e-01 -1.74611562e+00] [-2.03835764e-01 -4.86887536e-01 -1.74611761e+00] [-2.03835306e-01 4.86888208e-01 1.74611385e+00] [ 2.03835725e-01 -4.86887465e-01 1.74611736e+00] [-2.96868086e-12 1.27874933e-11 -2.36803910e-11] [-7.16454673e-13 7.00928204e-12 2.65787392e-13] [ 2.23862595e-12 -4.42035297e-12 3.21047633e-11] [ 1.61180097e-12 -4.32048841e-12 -2.60602651e-11]] Final stress: [-5.51458579e-04 5.03846427e-03 -5.43214747e-02 2.27003708e-09 -3.72426317e-09 3.98394608e-10] Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 1.74612101e+00 -2.03836215e-01 -4.86888862e-01] [-1.74612035e+00 2.03836186e-01 -4.86887485e-01] [-1.74611759e+00 -2.03835902e-01 4.86887683e-01] [ 1.74611735e+00 2.03835864e-01 4.86887609e-01] [-1.74612101e+00 2.03836215e-01 4.86888862e-01] [ 1.74612035e+00 -2.03836186e-01 4.86887485e-01] [ 1.74611759e+00 2.03835902e-01 -4.86887683e-01] [-1.74611735e+00 -2.03835864e-01 -4.86887609e-01] [-1.66164860e-11 -2.53547183e-12 1.40893408e-11] [ 3.13074011e-11 1.85759741e-12 -7.28139771e-12] [-6.05626660e-12 8.33159930e-13 3.98125977e-12] [ 2.21356267e-11 -2.77955436e-12 1.03331788e-11]] Final stress: [-5.43215707e-02 -5.51459714e-04 5.03845289e-03 -8.83359958e-10 -4.21420886e-10 4.33818827e-09] Minimization converged after 6 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-4.86888111e-01 1.74611776e+00 -2.03835843e-01] [ 4.86887506e-01 -1.74611745e+00 -2.03835808e-01] [ 4.86887503e-01 1.74611746e+00 2.03835810e-01] [-4.86888110e-01 -1.74611775e+00 2.03835843e-01] [ 4.86888111e-01 -1.74611776e+00 2.03835843e-01] [-4.86887506e-01 1.74611745e+00 2.03835808e-01] [-4.86887503e-01 -1.74611746e+00 -2.03835810e-01] [ 4.86888110e-01 1.74611775e+00 -2.03835843e-01] [ 1.55200297e-11 -1.96652902e-11 -2.91164315e-12] [-2.50133247e-13 -1.91646699e-11 1.45371909e-12] [ 1.17752474e-11 1.81021864e-11 -2.57677213e-12] [-3.13205017e-12 3.12294635e-11 2.28034258e-12]] Final stress: [ 5.03845883e-03 -5.43215230e-02 -5.51459145e-04 4.11422463e-10 1.09735073e-12 -8.76682950e-12] Minimization converged after 6 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Summary of completed elastic constants calculation: Method: stress-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]: [[ 0.3473 -15.99622 -15.99615 0.00003 -0.00011 -0.00002] [-15.99622 0.34729 -15.99554 -0.00007 0.00015 0.00001] [-15.99615 -15.99554 0.34731 0.00001 -0.00004 0.00002] [ 0.00003 -0.00007 0.00001 0.00966 0.00043 0.00007] [ -0.00011 0.00015 -0.00004 0.00043 0.01075 0.00008] [ -0.00002 0.00001 0.00002 0.00007 0.00008 0.01214]] 95%% Error estimate [ASE units]: [[ 2.55098 719.19874 719.20122 0.00043 0.00036 0.00018] [719.19874 2.5509 719.20041 0.00042 0.00088 0.00007] [719.20122 719.20041 2.55079 0.00026 0.00068 0.00028] [ 0.00043 0.00042 0.00026 13.98426 0.00059 0.00093] [ 0.00036 0.00088 0.00068 0.00059 13.98553 0.00046] [ 0.00018 0.00007 0.00028 0.00093 0.00046 13.98653]] WARNING: Maximum standard error estimate (1/2 of the error given by numdifftools) 359.600610 is too big compared to maximum elastic constant component 15.996218 [ASE units] and requested fractional tolerance 0.010000. Maximum deviation from material symmetry [ASE units]: 0.002473 Attempting to compute elastic constants with method stress-condensed and step generator MaxStepGenerator(_base_step=0.001,_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)) The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 3 steps. Final forces: [[ 3.77521021e+00 3.76526107e+00 3.76364824e+00] [ 2.09380362e+00 -5.23814719e-01 -2.10470924e+00] [-5.32835606e-01 -2.10744056e+00 2.10651966e+00] [-2.09613935e+00 2.10875597e+00 -5.28745368e-01] [-3.77521133e+00 -3.76526215e+00 -3.76364934e+00] [-2.09380045e+00 5.23811466e-01 2.10471207e+00] [ 5.32831852e-01 2.10744230e+00 -2.10651534e+00] [ 2.09614167e+00 -2.10875209e+00 5.28741829e-01] [ 3.56186385e-06 3.31749607e-06 3.42402556e-06] [-2.07613219e-06 7.22090265e-07 -4.17266465e-06] [ 7.48664231e-07 -3.73158965e-06 -2.70967354e-06] [-2.85802151e-06 -1.59175791e-06 9.38784460e-07]] Final stress: [-0.00083724 -0.00053164 -0.00058762 0.01108888 0.01107759 0.01109422] Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-6.37170999e-02 -6.81781331e-01 5.51316162e-01] [ 6.37171001e-02 6.81781332e-01 5.51316164e-01] [ 6.37170999e-02 -6.81781331e-01 -5.51316162e-01] [-6.37170999e-02 6.81781332e-01 -5.51316164e-01] [ 6.37170999e-02 6.81781331e-01 -5.51316162e-01] [-6.37171001e-02 -6.81781332e-01 -5.51316164e-01] [-6.37170999e-02 6.81781331e-01 5.51316162e-01] [ 6.37170999e-02 -6.81781332e-01 5.51316164e-01] [-1.28239086e-12 -5.46247769e-12 -2.30362396e-11] [-1.48187018e-12 4.69158046e-12 1.27631239e-11] [-6.42097486e-13 -3.52318175e-12 -3.66817687e-12] [ 2.70679312e-13 -1.91945349e-11 -2.75044432e-11]] Final stress: [-1.74219448e-04 1.57169175e-02 -1.70531147e-02 -7.14434765e-13 -2.25098386e-12 3.41740152e-14] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 5.51316169e-01 -6.37171003e-02 -6.81781334e-01] [-5.51316169e-01 6.37171003e-02 -6.81781334e-01] [-5.51316166e-01 -6.37171001e-02 6.81781332e-01] [ 5.51316166e-01 6.37171001e-02 6.81781332e-01] [-5.51316169e-01 6.37171003e-02 6.81781334e-01] [ 5.51316169e-01 -6.37171003e-02 6.81781334e-01] [ 5.51316166e-01 6.37171001e-02 -6.81781332e-01] [-5.51316166e-01 -6.37171001e-02 -6.81781332e-01] [-4.28101998e-12 6.75015599e-13 -1.01309794e-11] [-4.71422901e-12 8.24895707e-14 4.57023308e-12] [-8.18700663e-12 -4.88121349e-12 -5.54519763e-11] [-9.06141828e-12 -4.58827421e-12 5.32248690e-11]] Final stress: [-1.70531148e-02 -1.74219449e-04 1.57169175e-02 4.41459166e-15 -6.94566045e-15 4.51588605e-12] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-6.81781332e-01 5.51316166e-01 -6.37171001e-02] [ 6.81781332e-01 -5.51316166e-01 -6.37171001e-02] [ 6.81781332e-01 5.51316166e-01 6.37171001e-02] [-6.81781332e-01 -5.51316166e-01 6.37171001e-02] [ 6.81781332e-01 -5.51316166e-01 6.37171001e-02] [-6.81781332e-01 5.51316166e-01 6.37171001e-02] [-6.81781332e-01 -5.51316166e-01 -6.37171001e-02] [ 6.81781332e-01 5.51316166e-01 -6.37171001e-02] [-9.15811871e-12 -5.01508557e-12 5.18515786e-13] [-1.21208599e-11 -6.39444053e-12 -7.01452785e-13] [ 1.11114451e-11 -7.87847565e-12 -4.81836793e-13] [ 5.15087972e-12 -4.99356112e-12 1.18544063e-13]] Final stress: [ 1.57169175e-02 -1.70531148e-02 -1.74219449e-04 2.11692478e-14 -6.09698799e-15 -4.83960737e-15] Minimization converged after 9 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 15 steps. Minimization converged after 7 steps. Minimization converged after 15 steps. Minimization converged after 7 steps. Minimization converged after 16 steps. Minimization converged after 7 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.34832510e-01 -3.01534416e-02 2.66046979e+00] [ 1.34832507e-01 3.01534364e-02 2.66046976e+00] [ 1.34832510e-01 -3.01534415e-02 -2.66046979e+00] [-1.34832507e-01 3.01534364e-02 -2.66046976e+00] [ 1.34832510e-01 3.01534416e-02 -2.66046979e+00] [-1.34832507e-01 -3.01534364e-02 -2.66046976e+00] [-1.34832510e-01 3.01534415e-02 2.66046979e+00] [ 1.34832507e-01 -3.01534363e-02 2.66046976e+00] [ 1.54081192e-11 -2.14492590e-11 1.71333392e-10] [ 4.67327566e-12 -6.39469033e-12 -5.15771870e-11] [ 5.45299916e-13 6.11760642e-13 3.97237798e-12] [-4.42816617e-12 -6.00731964e-12 5.14477350e-11]] Final stress: [-3.60654587e-04 -4.82520728e-03 -7.65233460e-02 -4.57138367e-14 3.81921771e-11 -1.46445485e-14] Minimization converged after 10 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.66046973e+00 -1.34832499e-01 -3.01534237e-02] [-2.66046973e+00 1.34832499e-01 -3.01534237e-02] [-2.66046976e+00 -1.34832502e-01 3.01534289e-02] [ 2.66046976e+00 1.34832502e-01 3.01534289e-02] [-2.66046973e+00 1.34832499e-01 3.01534237e-02] [ 2.66046973e+00 -1.34832499e-01 3.01534237e-02] [ 2.66046976e+00 1.34832502e-01 -3.01534289e-02] [-2.66046976e+00 -1.34832502e-01 -3.01534289e-02] [ 1.43357770e-10 1.28992789e-11 -1.80180870e-11] [ 7.49178497e-12 9.03624398e-13 1.01163522e-12] [ 9.26059229e-12 -5.61578561e-13 -1.66505698e-13] [-1.42587719e-10 1.28868860e-11 -1.85752524e-11]] Final stress: [-7.65233449e-02 -3.60654565e-04 -4.82520729e-03 6.47574423e-15 -1.85070504e-13 -3.81521090e-11] Minimization converged after 10 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-3.01534352e-02 2.66046977e+00 -1.34832506e-01] [ 3.01534352e-02 -2.66046977e+00 -1.34832506e-01] [ 3.01534352e-02 2.66046977e+00 1.34832506e-01] [-3.01534352e-02 -2.66046977e+00 1.34832506e-01] [ 3.01534352e-02 -2.66046977e+00 1.34832506e-01] [-3.01534352e-02 2.66046977e+00 1.34832506e-01] [-3.01534352e-02 -2.66046977e+00 -1.34832506e-01] [ 3.01534352e-02 2.66046977e+00 -1.34832506e-01] [-1.37802547e-11 1.06355711e-10 9.61841544e-12] [-4.35804171e-13 7.24775795e-12 -4.53651006e-13] [-1.65047420e-11 -1.33011602e-10 1.18959564e-11] [ 5.15698595e-14 3.52451401e-12 4.74453810e-13]] Final stress: [-4.82520728e-03 -7.65233457e-02 -3.60654581e-04 1.18894742e-13 -1.31872235e-15 9.52000602e-14] Minimization converged after 10 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.24842966e-01 -2.29834517e-02 2.84607689e+00] [ 1.24842965e-01 2.29834499e-02 2.84607690e+00] [ 1.24842964e-01 -2.29834490e-02 -2.84607690e+00] [-1.24842965e-01 2.29834508e-02 -2.84607689e+00] [ 1.24842966e-01 2.29834517e-02 -2.84607689e+00] [-1.24842965e-01 -2.29834499e-02 -2.84607690e+00] [-1.24842964e-01 2.29834490e-02 2.84607690e+00] [ 1.24842965e-01 -2.29834508e-02 2.84607689e+00] [ 5.03429243e-12 -9.99539340e-12 4.96627184e-11] [ 2.57294186e-14 -2.53999599e-12 5.81557025e-12] [ 1.40802647e-12 3.68813313e-12 1.03319575e-11] [-4.52538007e-12 -4.58408311e-12 5.47575318e-11]] Final stress: [-3.39814461e-04 -4.48980344e-03 -8.09844746e-02 -2.16607346e-11 -2.97863613e-14 -1.24589143e-12] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.84607687e+00 -1.24842956e-01 -2.29834385e-02] [-2.84607689e+00 1.24842954e-01 -2.29834348e-02] [-2.84607687e+00 -1.24842954e-01 2.29834342e-02] [ 2.84607687e+00 1.24842955e-01 2.29834351e-02] [-2.84607687e+00 1.24842956e-01 2.29834385e-02] [ 2.84607689e+00 -1.24842954e-01 2.29834348e-02] [ 2.84607687e+00 1.24842954e-01 -2.29834342e-02] [-2.84607687e+00 -1.24842955e-01 -2.29834351e-02] [ 5.59925439e-11 5.49689461e-12 -1.03362319e-11] [-3.33264527e-11 -2.82117385e-12 -4.00901534e-12] [ 4.87641039e-11 -4.11379264e-12 -5.92555172e-12] [ 1.45512491e-11 -7.46916418e-13 -2.86343171e-12]] Final stress: [-8.09844736e-02 -3.39814433e-04 -4.48980343e-03 -3.17426749e-12 -1.61072220e-11 1.20573095e-11] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-2.29834323e-02 2.84607686e+00 -1.24842952e-01] [ 2.29834299e-02 -2.84607685e+00 -1.24842951e-01] [ 2.29834299e-02 2.84607685e+00 1.24842951e-01] [-2.29834314e-02 -2.84607687e+00 1.24842952e-01] [ 2.29834323e-02 -2.84607686e+00 1.24842952e-01] [-2.29834299e-02 2.84607685e+00 1.24842951e-01] [-2.29834299e-02 -2.84607685e+00 -1.24842951e-01] [ 2.29834314e-02 2.84607687e+00 -1.24842952e-01] [-5.61865832e-12 2.11717120e-11 2.34646157e-12] [-2.54407606e-12 3.79571929e-11 -3.11689563e-12] [-3.59659524e-12 -3.57514018e-12 7.48914819e-13] [-1.70269354e-12 -3.63078456e-11 -2.80353518e-12]] Final stress: [-4.48980343e-03 -8.09844732e-02 -3.39814424e-04 1.20433900e-11 -5.97853847e-13 -5.37557679e-12] Minimization converged after 9 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.09983313e-01 -2.82081461e-03 2.84436118e+00] [ 1.09983312e-01 2.82081036e-03 2.84436116e+00] [ 1.09983313e-01 -2.82081332e-03 -2.84436118e+00] [-1.09983312e-01 2.82081033e-03 -2.84436116e+00] [ 1.09983313e-01 2.82081462e-03 -2.84436118e+00] [-1.09983312e-01 -2.82081035e-03 -2.84436116e+00] [-1.09983313e-01 2.82081333e-03 2.84436118e+00] [ 1.09983312e-01 -2.82081033e-03 2.84436116e+00] [ 2.60282074e-12 -4.30136482e-12 2.50846011e-11] [ 6.57671140e-12 -9.50431400e-12 -6.97863989e-11] [-2.84025581e-12 -3.24204552e-12 -3.47553097e-11] [-4.79991047e-12 -5.44767009e-12 5.65638647e-11]] Final stress: [-2.99528495e-04 -4.42421887e-03 -8.03890881e-02 -8.29665146e-12 2.21758750e-11 -9.00922762e-13] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.84436116e+00 -1.09983308e-01 -2.82080544e-03] [-2.84436116e+00 1.09983308e-01 -2.82080561e-03] [-2.84436116e+00 -1.09983308e-01 2.82080556e-03] [ 2.84436116e+00 1.09983308e-01 2.82080554e-03] [-2.84436116e+00 1.09983308e-01 2.82080544e-03] [ 2.84436116e+00 -1.09983308e-01 2.82080562e-03] [ 2.84436116e+00 1.09983308e-01 -2.82080556e-03] [-2.84436116e+00 -1.09983308e-01 -2.82080554e-03] [ 2.34918751e-11 2.33423003e-12 -3.14476223e-12] [-3.41005002e-11 -2.88123692e-12 -3.24476557e-12] [ 5.14477350e-12 -2.12219131e-13 9.45979406e-13] [-3.82478493e-11 3.61510821e-12 -4.90602003e-12]] Final stress: [-8.03890877e-02 -2.99528483e-04 -4.42421888e-03 1.30733067e-13 1.11089276e-12 -2.17227388e-13] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-2.82080691e-03 2.84436115e+00 -1.09983309e-01] [ 2.82080556e-03 -2.84436116e+00 -1.09983308e-01] [ 2.82080555e-03 2.84436116e+00 1.09983308e-01] [-2.82080418e-03 -2.84436117e+00 1.09983308e-01] [ 2.82080691e-03 -2.84436115e+00 1.09983309e-01] [-2.82080555e-03 2.84436116e+00 1.09983308e-01] [-2.82080555e-03 -2.84436116e+00 -1.09983308e-01] [ 2.82080419e-03 2.84436117e+00 -1.09983308e-01] [-6.49161280e-12 7.45141154e-11 6.59196829e-12] [-8.18359269e-13 3.42910145e-11 -2.67094680e-12] [-1.30262190e-11 -1.03903108e-10 9.61124236e-12] [-5.75817172e-12 -6.66939837e-11 -5.76749759e-12]] Final stress: [-4.42421888e-03 -8.03890877e-02 -2.99528483e-04 -1.67073933e-13 -1.85668336e-12 -1.79588599e-11] Minimization converged after 9 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.01668773e-01 1.64968632e-02 2.70936407e+00] [ 1.01668773e-01 -1.64968634e-02 2.70936407e+00] [ 1.01668773e-01 1.64968635e-02 -2.70936407e+00] [-1.01668773e-01 -1.64968634e-02 -2.70936407e+00] [ 1.01668773e-01 -1.64968632e-02 -2.70936407e+00] [-1.01668773e-01 1.64968634e-02 -2.70936407e+00] [-1.01668773e-01 -1.64968635e-02 2.70936407e+00] [ 1.01668773e-01 1.64968634e-02 2.70936407e+00] [ 4.73741879e-12 -6.46543930e-12 5.25466337e-11] [ 1.15713550e-11 -1.62617420e-11 -1.29060762e-10] [-7.20429272e-12 -1.01538777e-11 -8.21975821e-11] [-2.39551434e-12 -3.62411490e-12 2.79176682e-11]] Final stress: [-2.72607713e-04 -4.68219893e-03 -7.65688740e-02 -5.52252200e-12 1.21207938e-12 -2.37371410e-13] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.70936408e+00 -1.01668777e-01 1.64968571e-02] [-2.70936408e+00 1.01668777e-01 1.64968574e-02] [-2.70936408e+00 -1.01668777e-01 -1.64968573e-02] [ 2.70936408e+00 1.01668777e-01 -1.64968573e-02] [-2.70936408e+00 1.01668777e-01 -1.64968571e-02] [ 2.70936408e+00 -1.01668777e-01 -1.64968574e-02] [ 2.70936408e+00 1.01668777e-01 1.64968573e-02] [-2.70936408e+00 -1.01668777e-01 1.64968573e-02] [ 5.28854738e-11 4.75465500e-12 -6.41298126e-12] [-8.82198758e-11 -7.79257214e-12 -1.08511811e-11] [ 5.77842219e-11 -5.04835063e-12 -7.23934801e-12] [-8.13007439e-11 7.28581084e-12 -1.01682274e-11]] Final stress: [-7.65688744e-02 -2.72607723e-04 -4.68219892e-03 -2.34875873e-13 -5.03093061e-12 9.84742378e-13] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 1.64968496e-02 2.70936409e+00 -1.01668781e-01] [-1.64968499e-02 -2.70936410e+00 -1.01668781e-01] [-1.64968498e-02 2.70936410e+00 1.01668781e-01] [ 1.64968499e-02 -2.70936410e+00 1.01668781e-01] [-1.64968496e-02 -2.70936409e+00 1.01668781e-01] [ 1.64968499e-02 2.70936410e+00 1.01668781e-01] [ 1.64968498e-02 -2.70936410e+00 -1.01668781e-01] [-1.64968499e-02 2.70936410e+00 -1.01668781e-01] [-1.49456558e-11 1.19123182e-10 1.06145292e-11] [-5.38803724e-12 4.44730919e-11 -3.89654975e-12] [-1.58878466e-11 -1.28203670e-10 1.13610787e-11] [-1.19701193e-11 -9.60287405e-11 -8.48499049e-12]] Final stress: [-4.68219890e-03 -7.65688750e-02 -2.72607735e-04 1.32792454e-12 -2.44891933e-13 -5.43464069e-12] Minimization converged after 9 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-8.13019441e-02 6.48959281e-02 2.25215005e+00] [ 8.13019157e-02 -6.48959893e-02 2.25214977e+00] [ 8.13019478e-02 6.48959272e-02 -2.25215017e+00] [-8.13019149e-02 -6.48959895e-02 -2.25214974e+00] [ 8.13019441e-02 -6.48959281e-02 -2.25215005e+00] [-8.13019157e-02 6.48959892e-02 -2.25214977e+00] [-8.13019478e-02 -6.48959272e-02 2.25215017e+00] [ 8.13019148e-02 6.48959896e-02 2.25214974e+00] [ 5.36344857e-11 -8.14599499e-11 6.33423092e-10] [-7.94325716e-12 1.13520582e-11 9.47795176e-11] [ 1.07970161e-11 1.51912372e-11 1.27090116e-10] [-2.96331848e-11 -4.60137622e-11 3.51883189e-10]] Final stress: [-2.07381955e-04 -5.31205396e-03 -6.37656290e-02 -1.52725558e-10 4.58583449e-10 4.19371438e-13] Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.25214338e+00 -8.13009131e-02 6.48978128e-02] [-2.25214351e+00 8.13009172e-02 6.48978116e-02] [-2.25214381e+00 -8.13009458e-02 -6.48977510e-02] [ 2.25214379e+00 8.13009454e-02 -6.48977509e-02] [-2.25214338e+00 8.13009131e-02 -6.48978127e-02] [ 2.25214351e+00 -8.13009172e-02 -6.48978116e-02] [ 2.25214381e+00 8.13009458e-02 6.48977511e-02] [-2.25214379e+00 -8.13009454e-02 6.48977509e-02] [ 5.17168974e-10 4.37145181e-11 -6.64952260e-11] [ 5.13533660e-11 4.37741510e-12 5.79905568e-12] [ 3.74225761e-10 -3.15528714e-11 -4.86108515e-11] [ 2.33240094e-11 -1.95030103e-12 2.46605514e-12]] Final stress: [-6.37654219e-02 -2.07379342e-04 -5.31205800e-03 6.48959099e-13 -1.10211694e-10 -4.52763441e-10] Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 6.48947673e-02 2.25215406e+00 -8.13025820e-02] [-6.48947673e-02 -2.25215410e+00 -8.13025833e-02] [-6.48947669e-02 2.25215411e+00 8.13025837e-02] [ 6.48947663e-02 -2.25215416e+00 8.13025852e-02] [-6.48947672e-02 -2.25215406e+00 8.13025820e-02] [ 6.48947673e-02 2.25215410e+00 8.13025833e-02] [ 6.48947670e-02 -2.25215411e+00 -8.13025837e-02] [-6.48947663e-02 2.25215416e+00 -8.13025852e-02] [ 2.36497905e-11 -1.81510093e-10 -1.52530905e-11] [-7.02091163e-12 5.87978555e-11 -5.07847930e-12] [-3.89749066e-11 -3.10400150e-10 2.61652922e-11] [-3.77029241e-11 -2.99462011e-10 -2.52803056e-11]] Final stress: [-5.31205122e-03 -6.37657657e-02 -2.07383663e-04 4.85070274e-12 4.20728692e-13 -1.09162446e-10] Minimization converged after 8 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.08755212e-02 -7.23856028e-01 5.54885318e-01] [ 1.08755253e-02 7.23856042e-01 5.54885375e-01] [ 1.08755204e-02 -7.23856010e-01 -5.54885299e-01] [-1.08755260e-02 7.23856048e-01 -5.54885383e-01] [ 1.08755212e-02 7.23856028e-01 -5.54885318e-01] [-1.08755253e-02 -7.23856042e-01 -5.54885375e-01] [-1.08755204e-02 7.23856010e-01 5.54885299e-01] [ 1.08755260e-02 -7.23856048e-01 5.54885383e-01] [-1.06292752e-12 7.71710473e-12 -3.48521212e-12] [-1.35172429e-12 1.32753808e-11 1.65423231e-14] [-2.93043367e-13 -2.21078711e-12 -9.02722341e-13] [ 2.04156136e-13 -1.17827970e-12 -3.94018151e-12]] Final stress: [-3.02791089e-05 1.88392106e-02 -1.51847647e-02 4.44117034e-12 -9.85046008e-11 -8.42577708e-12] Minimization converged after 11 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 5.54885337e-01 -1.08755228e-02 -7.23856025e-01] [-5.54885351e-01 1.08755237e-02 -7.23856037e-01] [-5.54885351e-01 -1.08755228e-02 7.23856045e-01] [ 5.54885336e-01 1.08755235e-02 7.23856021e-01] [-5.54885337e-01 1.08755228e-02 7.23856025e-01] [ 5.54885351e-01 -1.08755237e-02 7.23856037e-01] [ 5.54885351e-01 1.08755228e-02 -7.23856045e-01] [-5.54885336e-01 -1.08755235e-02 -7.23856021e-01] [-3.46922491e-12 -1.47729051e-12 1.17900828e-11] [-5.64881475e-13 -5.65658631e-14 -1.54987134e-13] [-4.20774526e-12 2.39468168e-13 -1.04605213e-12] [-2.51654253e-12 -1.29718458e-12 1.47563073e-11]] Final stress: [-1.51847647e-02 -3.02791089e-05 1.88392106e-02 2.47428277e-11 -1.20008015e-11 8.50754849e-13] Minimization converged after 11 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-7.23856035e-01 5.54885343e-01 -1.08755233e-02] [ 7.23856021e-01 -5.54885298e-01 -1.08755195e-02] [ 7.23856027e-01 5.54885314e-01 1.08755215e-02] [-7.23856035e-01 -5.54885341e-01 1.08755228e-02] [ 7.23856035e-01 -5.54885343e-01 1.08755233e-02] [-7.23856021e-01 5.54885298e-01 1.08755195e-02] [-7.23856027e-01 -5.54885314e-01 -1.08755215e-02] [ 7.23856035e-01 5.54885341e-01 -1.08755228e-02] [-3.13993276e-12 -9.91720595e-13 2.42042497e-13] [-8.04933897e-12 -2.43516318e-12 -6.19886087e-13] [ 4.32121006e-12 1.86806126e-12 -5.88668003e-13] [-9.80326931e-13 3.78586051e-14 -9.53404022e-14]] Final stress: [ 1.88392105e-02 -1.51847642e-02 -3.02791050e-05 5.00066335e-11 -3.60361507e-12 -8.36763016e-12] Minimization converged after 11 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Summary of completed elastic constants calculation: Method: stress-condensed Step generator: MaxStepGenerator(_base_step=0.001,_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]: [[ 0.00482 -0.00854 -0.00856 0.00002 0.00003 -0.00006] [-0.00854 0.00482 -0.00856 0. -0. -0.00003] [-0.00856 -0.00856 0.00482 0.00001 -0.00002 0. ] [ 0.00002 0. 0.00001 0.00737 0. 0.00002] [ 0.00003 -0. -0.00002 0. 0.00731 -0. ] [-0.00006 -0.00003 0. 0.00002 -0. 0.00729]] 95%% Error estimate [ASE units]: [[ 1.02824 212.92525 212.92546 0.00004 0.00014 0.00005] [212.92525 1.02858 212.92573 0.0001 0.00005 0.00002] [212.92546 212.92573 1.0281 0.00008 0.00006 0. ] [ 0.00004 0.0001 0.00008 1.39818 0.00002 0.00003] [ 0.00014 0.00005 0.00006 0.00002 1.39815 0.00008] [ 0.00005 0.00002 0. 0.00003 0.00008 1.39812]] WARNING: Maximum standard error estimate (1/2 of the error given by numdifftools) 106.462866 is too big compared to maximum elastic constant component 0.008563 [ASE units] and requested fractional tolerance 0.010000. Maximum deviation from material symmetry [ASE units]: 0.000074 Attempting to compute elastic constants with method stress-condensed and step generator MaxStepGenerator(_base_step=0.01,_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)) The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 3 steps. Final forces: [[ 3.77521021e+00 3.76526107e+00 3.76364824e+00] [ 2.09380362e+00 -5.23814719e-01 -2.10470924e+00] [-5.32835606e-01 -2.10744056e+00 2.10651966e+00] [-2.09613935e+00 2.10875597e+00 -5.28745368e-01] [-3.77521133e+00 -3.76526215e+00 -3.76364934e+00] [-2.09380045e+00 5.23811466e-01 2.10471207e+00] [ 5.32831852e-01 2.10744230e+00 -2.10651534e+00] [ 2.09614167e+00 -2.10875209e+00 5.28741829e-01] [ 3.56186385e-06 3.31749607e-06 3.42402556e-06] [-2.07613219e-06 7.22090265e-07 -4.17266465e-06] [ 7.48664231e-07 -3.73158965e-06 -2.70967354e-06] [-2.85802151e-06 -1.59175791e-06 9.38784460e-07]] Final stress: [-0.00083724 -0.00053164 -0.00058762 0.01108888 0.01107759 0.01109422] Minimization converged after 16 steps. Minimization converged after 8 steps. Minimization converged after 16 steps. Minimization converged after 8 steps. Minimization converged after 16 steps. Minimization converged after 8 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 9 steps. Minimization converged after 17 steps. Minimization converged after 9 steps. Minimization converged after 17 steps. Minimization converged after 9 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 4 steps. Minimization converged after 17 steps. Minimization converged after 4 steps. Minimization converged after 17 steps. Minimization converged after 4 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 17 steps. Minimization converged after 7 steps. Minimization converged after 17 steps. Minimization converged after 7 steps. Minimization converged after 17 steps. Minimization converged after 7 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 17 steps. Minimization converged after 9 steps. Minimization converged after 17 steps. Minimization converged after 9 steps. Minimization converged after 17 steps. Minimization converged after 9 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-6.67151078e-02 -4.94187597e-01 6.71310931e-01] [ 6.67151074e-02 4.94187595e-01 6.71310926e-01] [ 6.67151076e-02 -4.94187597e-01 -6.71310930e-01] [-6.67151073e-02 4.94187595e-01 -6.71310926e-01] [ 6.67151078e-02 4.94187597e-01 -6.71310931e-01] [-6.67151074e-02 -4.94187595e-01 -6.71310926e-01] [-6.67151076e-02 4.94187597e-01 6.71310930e-01] [ 6.67151073e-02 -4.94187595e-01 6.71310926e-01] [-7.76340103e-12 4.56129717e-11 -3.97306632e-11] [-6.62478405e-12 6.24483798e-11 4.57289762e-12] [-2.43305376e-13 -4.90263385e-12 2.90201196e-12] [ 3.50622309e-13 -4.32217595e-11 -5.84339244e-11]] Final stress: [-1.83241175e-04 1.06111120e-02 -2.03554247e-02 7.41534241e-13 5.97068609e-12 1.58031598e-14] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 6.71310929e-01 -6.67151076e-02 -4.94187597e-01] [-6.71310929e-01 6.67151075e-02 -4.94187597e-01] [-6.71310933e-01 -6.67151079e-02 4.94187598e-01] [ 6.71310933e-01 6.67151079e-02 4.94187598e-01] [-6.71310929e-01 6.67151076e-02 4.94187596e-01] [ 6.71310929e-01 -6.67151075e-02 4.94187597e-01] [ 6.71310933e-01 6.67151079e-02 -4.94187598e-01] [-6.71310933e-01 -6.67151079e-02 -4.94187598e-01] [-7.24882376e-11 -1.20410903e-11 6.23163465e-11] [-1.24346089e-11 -4.58277860e-12 -3.59038355e-11] [-5.22919485e-11 2.33791458e-12 -1.85630400e-11] [-1.14419585e-12 -6.39160946e-12 6.45749010e-11]] Final stress: [-2.03554248e-02 -1.83241176e-04 1.06111120e-02 3.26588669e-14 5.33998941e-13 -6.00450083e-12] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-4.94187597e-01 6.71310931e-01 -6.67151077e-02] [ 4.94187597e-01 -6.71310931e-01 -6.67151077e-02] [ 4.94187597e-01 6.71310931e-01 6.67151077e-02] [-4.94187597e-01 -6.71310931e-01 6.67151077e-02] [ 4.94187597e-01 -6.71310931e-01 6.67151077e-02] [-4.94187597e-01 6.71310931e-01 6.67151077e-02] [-4.94187597e-01 -6.71310931e-01 -6.67151077e-02] [ 4.94187597e-01 6.71310931e-01 -6.67151077e-02] [ 1.69025904e-11 -2.99996278e-11 -4.08804934e-12] [-3.75945941e-11 -3.13757909e-11 -1.25697369e-12] [ 3.13336024e-11 1.30845335e-11 -4.17749169e-12] [-2.38616904e-11 1.33760780e-11 -1.32244216e-12]] Final stress: [ 1.06111120e-02 -2.03554248e-02 -1.83241176e-04 -4.90321283e-14 -6.45594105e-15 -1.16500484e-14] Minimization converged after 9 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 14 steps. Minimization converged after 8 steps. Minimization converged after 14 steps. Minimization converged after 8 steps. Minimization converged after 14 steps. Minimization converged after 8 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.46774001e-02 2.01029666e-01 1.37089314e+00] [ 1.46774001e-02 -2.01029666e-01 1.37089314e+00] [ 1.46774001e-02 2.01029666e-01 -1.37089314e+00] [-1.46774001e-02 -2.01029666e-01 -1.37089314e+00] [ 1.46774001e-02 -2.01029666e-01 -1.37089314e+00] [-1.46774001e-02 2.01029666e-01 -1.37089314e+00] [-1.46774001e-02 -2.01029666e-01 1.37089314e+00] [ 1.46774001e-02 2.01029666e-01 1.37089314e+00] [ 2.22146607e-11 -3.47066820e-11 2.69224532e-10] [ 1.97193650e-11 -3.06352443e-11 -2.40901299e-10] [-1.47005880e-11 -2.37866671e-11 -1.81360038e-10] [-2.80585416e-11 -4.51816223e-11 3.42988304e-10]] Final stress: [-3.63217286e-05 -5.83509776e-03 -3.75510856e-02 1.08915412e-13 2.47487673e-13 7.56880459e-16] Minimization converged after 10 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 1.37089314e+00 -1.46774009e-02 2.01029664e-01] [-1.37089314e+00 1.46774009e-02 2.01029664e-01] [-1.37089314e+00 -1.46774009e-02 -2.01029664e-01] [ 1.37089314e+00 1.46774009e-02 -2.01029664e-01] [-1.37089314e+00 1.46774009e-02 -2.01029664e-01] [ 1.37089314e+00 -1.46774009e-02 -2.01029664e-01] [ 1.37089314e+00 1.46774008e-02 2.01029664e-01] [-1.37089314e+00 -1.46774008e-02 2.01029664e-01] [ 3.68077568e-10 3.03035791e-11 -4.75292444e-11] [-1.78394743e-10 -1.44502327e-11 -2.34027797e-11] [ 3.24834826e-10 -2.65983763e-11 -4.26751343e-11] [-2.38977393e-10 1.95843758e-11 -3.05006020e-11]] Final stress: [-3.75510858e-02 -3.63217304e-05 -5.83509775e-03 -9.02119165e-15 4.99814725e-14 5.86953785e-13] Minimization converged after 10 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.01029666e-01 1.37089314e+00 -1.46774001e-02] [-2.01029666e-01 -1.37089314e+00 -1.46774001e-02] [-2.01029666e-01 1.37089314e+00 1.46774001e-02] [ 2.01029666e-01 -1.37089314e+00 1.46774001e-02] [-2.01029666e-01 -1.37089314e+00 1.46774002e-02] [ 2.01029666e-01 1.37089314e+00 1.46774001e-02] [ 2.01029666e-01 -1.37089314e+00 -1.46774001e-02] [-2.01029666e-01 1.37089314e+00 -1.46774001e-02] [-3.61768393e-11 2.80579240e-10 2.31657835e-11] [-6.16285703e-11 4.70045780e-10 -3.84765969e-11] [-3.13811477e-11 -2.45923615e-10 2.01346717e-11] [-3.26134952e-11 -2.49382182e-10 -2.02687311e-11]] Final stress: [-5.83509776e-03 -3.75510856e-02 -3.63217286e-05 5.23433270e-13 -4.52267303e-15 1.86097250e-14] Minimization converged after 10 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.36159763e-01 -3.34314358e-02 2.70203844e+00] [ 1.36159763e-01 3.34314358e-02 2.70203844e+00] [ 1.36159763e-01 -3.34314358e-02 -2.70203844e+00] [-1.36159763e-01 3.34314358e-02 -2.70203844e+00] [ 1.36159763e-01 3.34314358e-02 -2.70203844e+00] [-1.36159763e-01 -3.34314358e-02 -2.70203844e+00] [-1.36159763e-01 3.34314358e-02 2.70203844e+00] [ 1.36159763e-01 -3.34314358e-02 2.70203844e+00] [ 8.53536686e-12 -1.21034294e-11 9.42179668e-11] [ 6.08338380e-12 -8.80850948e-12 -6.75950407e-11] [-4.81494011e-12 -5.65858471e-12 -5.63928904e-11] [-6.84904911e-12 -8.65785221e-12 7.90447707e-11]] Final stress: [-3.65333651e-04 -4.77082221e-03 -7.76630393e-02 4.99110899e-14 2.62216919e-13 8.77339197e-16] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.70203845e+00 -1.36159765e-01 -3.34314387e-02] [-2.70203845e+00 1.36159765e-01 -3.34314391e-02] [-2.70203846e+00 -1.36159766e-01 3.34314413e-02] [ 2.70203846e+00 1.36159766e-01 3.34314413e-02] [-2.70203845e+00 1.36159765e-01 3.34314387e-02] [ 2.70203845e+00 -1.36159765e-01 3.34314391e-02] [ 2.70203846e+00 1.36159766e-01 -3.34314413e-02] [-2.70203846e+00 -1.36159766e-01 -3.34314413e-02] [ 4.01856326e-11 3.69314301e-12 -5.49366108e-12] [-5.77451420e-11 -4.94344843e-12 -6.02959349e-12] [ 3.40647510e-11 -2.80983570e-12 -2.98970571e-12] [ 2.00452988e-11 -1.57396318e-12 1.03406173e-12]] Final stress: [-7.76630398e-02 -3.65333658e-04 -4.77082220e-03 2.67356033e-13 7.13919560e-12 -1.74150491e-11] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-3.34314389e-02 2.70203847e+00 -1.36159765e-01] [ 3.34314415e-02 -2.70203848e+00 -1.36159766e-01] [ 3.34314415e-02 2.70203848e+00 1.36159766e-01] [-3.34314393e-02 -2.70203846e+00 1.36159765e-01] [ 3.34314389e-02 -2.70203847e+00 1.36159765e-01] [-3.34314415e-02 2.70203848e+00 1.36159766e-01] [-3.34314415e-02 -2.70203848e+00 -1.36159766e-01] [ 3.34314393e-02 2.70203846e+00 -1.36159765e-01] [-7.36523342e-12 5.50541938e-11 5.04891441e-12] [-8.27810043e-13 1.86164417e-11 -1.43343670e-12] [ 1.62717062e-12 2.51940691e-11 -1.98054073e-12] [-5.03025399e-12 -5.10766984e-11 -4.35529390e-12]] Final stress: [-4.77082218e-03 -7.76630401e-02 -3.65333657e-04 -1.76380993e-11 2.72580213e-13 7.00158353e-12] Minimization converged after 9 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.23070580e-01 -2.07855803e-02 2.85018291e+00] [ 1.23070580e-01 2.07855803e-02 2.85018291e+00] [ 1.23070580e-01 -2.07855802e-02 -2.85018291e+00] [-1.23070580e-01 2.07855803e-02 -2.85018291e+00] [ 1.23070580e-01 2.07855803e-02 -2.85018291e+00] [-1.23070580e-01 -2.07855803e-02 -2.85018291e+00] [-1.23070580e-01 2.07855802e-02 2.85018291e+00] [ 1.23070580e-01 -2.07855803e-02 2.85018291e+00] [ 6.96595559e-13 -9.31393851e-13 6.41930953e-12] [-7.00980940e-13 1.33795752e-12 8.00604028e-12] [ 6.00852701e-13 4.32848202e-13 6.20281604e-12] [-4.05925293e-13 4.53942439e-14 5.41788836e-12]] Final stress: [-3.35212898e-04 -4.47255460e-03 -8.10239400e-02 -1.23589304e-14 -9.49158673e-14 -7.15008240e-15] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.85018291e+00 -1.23070580e-01 -2.07855796e-02] [-2.85018291e+00 1.23070580e-01 -2.07855796e-02] [-2.85018291e+00 -1.23070580e-01 2.07855796e-02] [ 2.85018291e+00 1.23070580e-01 2.07855796e-02] [-2.85018291e+00 1.23070580e-01 2.07855796e-02] [ 2.85018291e+00 -1.23070580e-01 2.07855796e-02] [ 2.85018291e+00 1.23070580e-01 -2.07855796e-02] [-2.85018291e+00 -1.23070580e-01 -2.07855796e-02] [ 5.56954483e-12 5.61564684e-13 5.13755705e-14] [ 3.79274390e-12 4.27324842e-13 6.28108676e-13] [ 1.44846357e-11 -1.20292665e-12 -1.27887978e-12] [ 6.86162238e-12 -4.82267004e-13 1.51739732e-13]] Final stress: [-8.10239400e-02 -3.35212897e-04 -4.47255460e-03 -1.24929068e-14 -7.00644338e-14 3.14234798e-14] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-2.07855796e-02 2.85018291e+00 -1.23070580e-01] [ 2.07855796e-02 -2.85018291e+00 -1.23070580e-01] [ 2.07855796e-02 2.85018291e+00 1.23070580e-01] [-2.07855796e-02 -2.85018291e+00 1.23070580e-01] [ 2.07855796e-02 -2.85018291e+00 1.23070580e-01] [-2.07855796e-02 2.85018291e+00 1.23070580e-01] [-2.07855796e-02 -2.85018291e+00 -1.23070580e-01] [ 2.07855796e-02 2.85018291e+00 -1.23070580e-01] [ 4.10643741e-14 5.83882942e-12 5.58878464e-13] [ 2.28470021e-13 4.21485069e-12 -2.81177859e-13] [ 9.78106485e-13 1.02930997e-11 -8.24368351e-13] [ 6.27220498e-13 3.75766085e-12 4.34555170e-13]] Final stress: [-4.47255460e-03 -8.10239400e-02 -3.35212897e-04 -9.12722232e-15 -7.84499206e-15 -3.08336946e-14] Minimization converged after 9 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.08937963e-01 -1.05322789e-03 2.83874567e+00] [ 1.08937967e-01 1.05323730e-03 2.83874570e+00] [ 1.08937964e-01 -1.05322932e-03 -2.83874566e+00] [-1.08937966e-01 1.05323583e-03 -2.83874571e+00] [ 1.08937963e-01 1.05322790e-03 -2.83874567e+00] [-1.08937967e-01 -1.05323730e-03 -2.83874570e+00] [-1.08937964e-01 1.05322932e-03 2.83874566e+00] [ 1.08937966e-01 -1.05323582e-03 2.83874571e+00] [ 4.87672402e-12 -6.75504097e-12 5.32602851e-11] [ 6.50854370e-13 -1.08335563e-12 -6.19770901e-12] [-2.14411822e-14 9.16489107e-14 -6.18394225e-13] [-3.88346300e-12 -4.64189798e-12 4.48547866e-11]] Final stress: [-2.96469295e-04 -4.43315433e-03 -8.02056292e-02 2.02867678e-11 -4.93013535e-11 -3.06758119e-14] Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.83874567e+00 -1.08937963e-01 -1.05322787e-03] [-2.83874566e+00 1.08937964e-01 -1.05322933e-03] [-2.83874571e+00 -1.08937966e-01 1.05323584e-03] [ 2.83874570e+00 1.08937967e-01 1.05323731e-03] [-2.83874567e+00 1.08937963e-01 1.05322788e-03] [ 2.83874566e+00 -1.08937964e-01 1.05322933e-03] [ 2.83874571e+00 1.08937966e-01 -1.05323584e-03] [-2.83874570e+00 -1.08937967e-01 -1.05323731e-03] [ 2.71958012e-11 2.52479981e-12 -3.03818082e-12] [-4.00568467e-13 7.54951657e-14 2.22655228e-13] [ 4.40993908e-11 -3.85978749e-12 -4.41031933e-12] [-8.39528447e-12 8.48099369e-13 -1.30714883e-12]] Final stress: [-8.02056292e-02 -2.96469295e-04 -4.43315433e-03 -5.38143660e-15 2.05091949e-11 -4.93955459e-11] Minimization converged after 8 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-1.05322782e-03 2.83874567e+00 -1.08937963e-01] [ 1.05323579e-03 -2.83874571e+00 -1.08937966e-01] [ 1.05323725e-03 2.83874570e+00 1.08937967e-01] [-1.05322929e-03 -2.83874566e+00 1.08937964e-01] [ 1.05322782e-03 -2.83874567e+00 1.08937963e-01] [-1.05323579e-03 2.83874571e+00 1.08937966e-01] [-1.05323725e-03 -2.83874570e+00 -1.08937967e-01] [ 1.05322929e-03 2.83874566e+00 -1.08937964e-01] [-4.15054102e-12 2.93788154e-11 2.80161137e-12] [-2.05858941e-12 2.32278641e-11 -1.92239280e-12] [-2.18564056e-12 -1.06235021e-11 1.19719512e-12] [-6.65995037e-13 -4.11959356e-12 -3.48679419e-13]] Final stress: [-4.43315433e-03 -8.02056292e-02 -2.96469295e-04 -4.93723041e-11 7.46136584e-15 2.05272566e-11] Minimization converged after 8 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-9.96698982e-02 2.06489169e-02 2.68425823e+00] [ 9.96698982e-02 -2.06489167e-02 2.68425823e+00] [ 9.96698982e-02 2.06489169e-02 -2.68425823e+00] [-9.96698982e-02 -2.06489167e-02 -2.68425823e+00] [ 9.96698982e-02 -2.06489168e-02 -2.68425823e+00] [-9.96698982e-02 2.06489167e-02 -2.68425823e+00] [-9.96698982e-02 -2.06489169e-02 2.68425823e+00] [ 9.96698982e-02 2.06489167e-02 2.68425823e+00] [ 7.07993386e-12 -9.52155021e-12 7.85687071e-11] [ 9.89722193e-12 -1.35180478e-11 -1.09807274e-10] [-1.01519904e-11 -1.44582679e-11 -1.16746168e-10] [-8.11940792e-12 -1.14457055e-11 9.37585565e-11]] Final stress: [-2.66451905e-04 -4.72435759e-03 -7.58377824e-02 -7.85758554e-13 -2.25290731e-12 -3.11218042e-14] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.68425823e+00 -9.96699056e-02 2.06489052e-02] [-2.68425823e+00 9.96699056e-02 2.06489054e-02] [-2.68425828e+00 -9.96699110e-02 -2.06488932e-02] [ 2.68425831e+00 9.96699111e-02 -2.06488947e-02] [-2.68425823e+00 9.96699056e-02 -2.06489052e-02] [ 2.68425823e+00 -9.96699056e-02 -2.06489054e-02] [ 2.68425828e+00 9.96699110e-02 2.06488932e-02] [-2.68425831e+00 -9.96699110e-02 2.06488947e-02] [ 8.10462808e-12 9.11826170e-13 -1.58861813e-12] [-8.68940475e-11 -7.51740337e-12 -1.14677712e-11] [ 9.22477650e-11 -8.01544942e-12 -1.15131099e-11] [-1.06506581e-10 9.56881796e-12 -1.31786526e-11]] Final stress: [-7.58377837e-02 -2.66451932e-04 -4.72435756e-03 8.61592209e-13 -3.29531878e-11 -8.15114056e-11] Minimization converged after 9 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[ 2.06489169e-02 2.68425823e+00 -9.96698982e-02] [-2.06489168e-02 -2.68425823e+00 -9.96698982e-02] [-2.06489167e-02 2.68425823e+00 9.96698982e-02] [ 2.06489169e-02 -2.68425823e+00 9.96698982e-02] [-2.06489169e-02 -2.68425823e+00 9.96698982e-02] [ 2.06489168e-02 2.68425823e+00 9.96698982e-02] [ 2.06489167e-02 -2.68425823e+00 -9.96698982e-02] [-2.06489169e-02 2.68425823e+00 -9.96698982e-02] [-1.67288960e-11 1.33453346e-10 1.19721949e-11] [-1.32586581e-11 1.05528031e-10 -9.17362020e-12] [-1.08134612e-11 -8.58892957e-11 7.71997744e-12] [-1.16727739e-11 -9.31692501e-11 -8.02233280e-12]] Final stress: [-4.72435759e-03 -7.58377824e-02 -2.66451905e-04 -2.06206630e-12 -3.42564847e-14 5.25988597e-13] Minimization converged after 9 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Summary of completed elastic constants calculation: Method: stress-condensed Step generator: MaxStepGenerator(_base_step=0.01,_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]: [[ 0.00077 -0.00109 -0.00108 0. 0. -0. ] [-0.00109 0.00077 -0.0011 0. 0. 0. ] [-0.00108 -0.0011 0.00077 -0.00001 0. 0. ] [ 0. 0. -0.00001 0.00885 0. 0. ] [ 0. 0. 0. 0. 0.00886 -0. ] [-0. 0. 0. 0. -0. 0.00885]] 95%% Error estimate [ASE units]: [[0.00041 0.47362 0.47362 0. 0.00001 0.00001] [0.47362 0.00041 0.47363 0.00002 0. 0. ] [0.47362 0.47363 0.00041 0.00001 0.00001 0. ] [0. 0.00002 0.00001 0.14128 0.00001 0. ] [0.00001 0. 0.00001 0.00001 0.14244 0. ] [0.00001 0. 0. 0. 0. 0.14237]] WARNING: Maximum standard error estimate (1/2 of the error given by numdifftools) 0.236814 is too big compared to maximum elastic constant component 0.008861 [ASE units] and requested fractional tolerance 0.010000. Maximum deviation from material symmetry [ASE units]: 0.000010 Attempting to compute elastic constants with method stress-condensed and step generator MaxStepGenerator(_base_step=0.1,_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)) The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 3 steps. Final forces: [[ 3.77521021e+00 3.76526107e+00 3.76364824e+00] [ 2.09380362e+00 -5.23814719e-01 -2.10470924e+00] [-5.32835606e-01 -2.10744056e+00 2.10651966e+00] [-2.09613935e+00 2.10875597e+00 -5.28745368e-01] [-3.77521133e+00 -3.76526215e+00 -3.76364934e+00] [-2.09380045e+00 5.23811466e-01 2.10471207e+00] [ 5.32831852e-01 2.10744230e+00 -2.10651534e+00] [ 2.09614167e+00 -2.10875209e+00 5.28741829e-01] [ 3.56186385e-06 3.31749607e-06 3.42402556e-06] [-2.07613219e-06 7.22090265e-07 -4.17266465e-06] [ 7.48664231e-07 -3.73158965e-06 -2.70967354e-06] [-2.85802151e-06 -1.59175791e-06 9.38784460e-07]] Final stress: [-0.00083724 -0.00053164 -0.00058762 0.01108888 0.01107759 0.01109422] Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 5 steps. Minimization converged after 14 steps. Minimization converged after 5 steps. Minimization converged after 14 steps. Minimization converged after 5 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 5 steps. Minimization converged after 15 steps. Minimization converged after 5 steps. Minimization converged after 15 steps. Minimization converged after 5 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 6 steps. Minimization converged after 15 steps. Minimization converged after 6 steps. Minimization converged after 14 steps. Minimization converged after 6 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 17 steps. Minimization converged after 8 steps. Minimization converged after 17 steps. Minimization converged after 8 steps. Minimization converged after 17 steps. Minimization converged after 8 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 7 steps. Minimization converged after 17 steps. Minimization converged after 7 steps. Minimization converged after 17 steps. Minimization converged after 7 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 17 steps. Minimization converged after 6 steps. Minimization converged after 17 steps. Minimization converged after 6 steps. Minimization converged after 17 steps. Minimization converged after 6 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 5 steps. Minimization converged after 17 steps. Minimization converged after 5 steps. Minimization converged after 18 steps. Minimization converged after 5 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 7 steps. Minimization converged after 17 steps. Minimization converged after 7 steps. Minimization converged after 17 steps. Minimization converged after 7 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 18 steps. Minimization converged after 9 steps. Minimization converged after 18 steps. Minimization converged after 9 steps. Minimization converged after 18 steps. Minimization converged after 9 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 14 steps. Minimization converged after 8 steps. Minimization converged after 14 steps. Minimization converged after 8 steps. Minimization converged after 14 steps. Minimization converged after 8 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 16 steps. Minimization converged after 9 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Summary of completed elastic constants calculation: Method: stress-condensed Step generator: MaxStepGenerator(_base_step=0.1,_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]: [[ 0.00165 0.00001 -0.00002 0. 0. 0. ] [ 0.00001 0.00165 0.00002 0. -0. 0. ] [-0.00002 0.00002 0.00165 0. 0. -0. ] [ 0. 0. 0. -0. 0. 0. ] [ 0. -0. 0. 0. -0. -0. ] [ 0. 0. -0. 0. -0. -0. ]] 95%% Error estimate [ASE units]: [[0.00089 0.001 0.00085 0. 0. 0. ] [0.001 0.00089 0.00089 0. 0. 0. ] [0.00085 0.00089 0.00089 0. 0. 0. ] [0. 0. 0. 0.00678 0. 0. ] [0. 0. 0. 0. 0.00675 0. ] [0. 0. 0. 0. 0. 0.00677]] WARNING: Maximum standard error estimate (1/2 of the error given by numdifftools) 0.003389 is too big compared to maximum elastic constant component 0.001648 [ASE units] and requested fractional tolerance 0.010000. Maximum deviation from material symmetry [ASE units]: 0.000031 WARNING: Maximum deviation from material symmetry according to space group 205 is too big compared to maximum elastic constant component 0.001648 [ASE units] and requested fractional tolerance 0.010000. WARNING: None of the calculations successfully completed with errors within tolerance. The last run performed had the lowest errors. R E S U L T S Elastic constants [GPa]: [[ 0.2639 0.00161 -0.0034 0. 0. 0. ] [ 0.00161 0.26395 0.00311 0. -0. 0. ] [-0.0034 0.00311 0.26397 0. 0. -0. ] [ 0. 0. 0. -0.00016 0. 0. ] [ 0. -0. 0. 0. -0.00016 -0. ] [ 0. 0. -0. 0. -0. -0.00016]] 95 %% Error estimate [GPa]: [[0.14306 0.16007 0.13629 0.00007 0. 0.00001] [0.16007 0.1431 0.14334 0.00002 0.00003 0. ] [0.13629 0.14334 0.1431 0.00001 0. 0.00002] [0.00007 0.00002 0.00001 1.08601 0.00001 0.00001] [0. 0.00003 0. 0.00001 1.08126 0.00002] [0.00001 0. 0.00002 0.00001 0.00002 1.08452]] Maximum deviation from material symmetry [GPa] = 0.00501 Bulk modulus [GPa] = 0.08826 Unique elastic constants for space group 205 [GPa] ['c11', 'c12', 'c44'] [0.26390416610245643, 0.0016062717696257258, -0.0001627005411183309] WARNING: Nearest isotropic state not computed.