Model name? EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 Stoichiometric species (literal list of strings)? ['Cu', 'Zr'] Prototype label? A10B7_oC68_64_f2g_adef 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': 1.23609e-09, 'parameter-names.source-value': ['b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'], 'parameter-values.source-value': [0.74619162, 0.74803615, 0.70248363, 0.22692566, 0.4011883, 0.09120961, 0.19416872, 0.29439391, 0.36080526, 0.47165469, 0.21606611, 0.14041521, 0.21576582, 0.0056775144], 'meta.uuid': 'TE_425231666742_002-and-MO_987541074959_001-1710527422-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0. 0.4011883 0.09120961] [0.86080526 0.97165469 0.21606611] [0.64041521 0.71576582 0.00567751] [0. 0. 0. ] [0.70248363 0. 0. ] [0.25 0.22692566 0.25 ] [0. 0.19416872 0.29439391]] spacegroup = 64 cell = [[12.3609, 0, 0], [0, 9.2236, 0], [0, 0, 9.2464]] ========================================= E L A S T I C C O N S T A N T C A L C U L A T I O N S Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Minimization converged after 2 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-1.83187641e-05 -5.75569137e-06 3.43758183e-06] [ 1.09902838e-05 5.43571151e-07 2.22150458e-05] [-1.49694116e-05 -7.30486149e-07 -2.20307341e-05] [ 1.50542188e-05 5.66284664e-06 -4.35658939e-06] [ 1.48002948e-05 -1.48189127e-07 2.86634486e-06] [-7.46649175e-06 1.17532223e-05 -1.96606959e-06] [ 8.69150237e-06 -1.18532249e-05 1.59389497e-06] [-1.47220490e-05 7.63380727e-08 -2.65305585e-06] [ 5.85772095e-06 4.02997769e-07 -8.27809008e-08] [ 6.88575979e-06 -5.29855884e-07 7.64660327e-06] [ 1.28687670e-04 -2.15287811e-05 1.95099410e-04] [-1.44867157e-04 5.04464777e-06 1.64879890e-04] [ 1.88608479e-06 8.48385618e-06 -9.91407758e-06] [ 1.36449242e-05 1.55754716e-06 -8.45480087e-06] [-3.41523176e-05 4.47470132e-06 4.98016700e-06] [ 1.51546267e-06 1.22079343e-05 2.52787976e-05] [-2.79203247e-05 -1.74233423e-06 3.31750406e-05] [-2.48990058e-06 -2.66005032e-06 3.84935227e-07] [-1.24525017e-04 2.29278233e-05 -1.99923887e-04] [ 1.21665515e-04 -5.10186464e-06 -2.00059572e-04] [ 6.96744224e-06 -1.02077275e-05 -4.39880892e-06] [-2.55800459e-05 -1.19026449e-06 -8.74552878e-06] [ 2.31029582e-05 -8.16385010e-06 1.15647065e-05] [ 9.60626495e-06 -1.22816923e-05 -6.75823694e-06] [ 8.24481361e-06 1.79220101e-05 2.10068863e-05] [-1.53519341e-05 -3.12884279e-05 1.10886412e-05] [-1.22852096e-05 -1.22297603e-05 -1.00082789e-05] [ 1.09123233e-05 -1.17377805e-06 1.15673045e-05] [-2.21014929e-05 -2.45636291e-05 -2.59352387e-05] [ 7.10720677e-07 7.96334737e-06 -4.49608879e-08] [ 2.74367595e-05 -1.22970604e-05 1.34105914e-05] [-3.01939015e-05 1.20402066e-05 7.88149685e-06] [ 8.80602653e-06 -1.54540651e-07 -1.61573113e-05] [-1.01698209e-05 1.11857656e-05 2.81018590e-06] [-9.63202837e-06 3.21996359e-05 -2.80660654e-06] [ 1.26194861e-05 -2.01542159e-05 -2.10377124e-05] [-9.92188988e-06 -9.83531390e-06 1.06726522e-05] [ 1.65558537e-05 4.34296988e-06 -7.96893002e-06] [-1.81710644e-05 6.96617354e-06 -1.06121739e-05] [-8.48734523e-06 2.75440775e-05 1.00090263e-05] [ 8.45237881e-05 -3.17739218e-06 7.90740715e-07] [-1.98418713e-05 -4.54645912e-06 -1.23979309e-06] [-4.23689298e-05 2.76582127e-06 -2.08352343e-06] [ 4.58216466e-05 5.35067971e-07 1.06149985e-06] [-4.26623007e-06 -1.41726006e-06 -2.87337828e-05] [-1.23574216e-05 1.18135140e-05 -5.56233106e-06] [ 1.21173929e-05 7.49240742e-06 -2.59090508e-05] [-1.91093169e-05 1.28987951e-05 4.74316526e-06] [-1.33616942e-06 2.81297389e-06 2.86295544e-05] [ 1.26453468e-05 -1.06319894e-05 2.59847434e-06] [-5.03939260e-06 -1.12321556e-05 2.44183226e-05] [ 2.20636905e-05 -1.66862964e-05 -3.29408688e-06] [ 9.77343255e-06 -1.41974610e-05 2.12175129e-05] [-2.17739437e-05 -1.22466994e-05 -2.47369499e-05] [-2.33188004e-05 -3.49381529e-05 -3.12516228e-05] [ 7.09958528e-06 -1.43201965e-05 -5.75029947e-06] [ 4.57186941e-06 1.61313703e-05 4.84259340e-06] [ 1.43784282e-05 1.09029137e-05 4.80038480e-05] [ 2.00150143e-05 3.90840918e-05 2.03244079e-05] [ 1.04017234e-05 1.68583202e-05 -2.71118451e-05] [ 5.54142820e-06 2.67369592e-06 3.13122106e-06] [ 1.07478518e-05 -5.98282120e-06 -2.96736695e-06] [-4.14932541e-06 6.92954860e-06 2.31933665e-06] [-9.37438478e-06 -2.05313155e-06 -1.95031384e-06] [-1.09973157e-05 5.11670297e-06 2.02307352e-06] [-4.02055481e-06 -1.34012558e-05 -5.14804020e-06] [-1.24443817e-06 1.38930282e-05 5.87207661e-06] [ 1.61809763e-05 -4.78591458e-06 -1.89066867e-06]] Final stress: [1.63952522e-04 1.26704816e-04 1.16652773e-04 3.47764833e-08 1.52139350e-08 2.83904927e-07] Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 91 steps. Final forces: [[-1.06248183e-09 -2.58911561e-08 -2.15311350e-08] [ 1.49049000e-09 -5.37547437e-08 3.27997082e-08] [ 1.39579752e-09 5.42425403e-08 -3.06257129e-08] [-9.47578606e-10 2.61631760e-08 2.23783295e-08] [ 2.10367672e-09 4.79803580e-08 2.70434117e-08] [-1.22101284e-09 -3.38289130e-08 -6.23262042e-09] [-1.08020596e-09 3.48275834e-08 6.35863125e-09] [ 1.63687235e-09 -4.86233183e-08 -2.51720052e-08] [-4.64072384e-05 -7.09973381e-06 -7.07968856e-05] [-5.93287774e-09 -1.96400357e-08 9.78007449e-10] [-5.99637342e-09 2.09801829e-08 -1.75438944e-09] [-4.64034311e-05 7.09566490e-06 7.07905331e-05] [ 1.13900775e-08 -1.80090661e-08 4.46697576e-09] [ 1.20082830e-08 -3.96691987e-08 -1.61965885e-08] [ 1.23213137e-08 4.35830080e-08 1.72064903e-08] [ 1.01663998e-08 1.53773866e-08 -3.79954114e-09] [ 4.64160901e-05 7.09588629e-06 7.07895353e-05] [ 1.88031803e-09 2.09548863e-08 -3.44556820e-09] [ 2.66899182e-09 -2.02475226e-08 3.02736176e-09] [ 4.64113318e-05 -7.09843147e-06 -7.07831572e-05] [-5.66777886e-09 1.86797110e-08 -1.13232661e-08] [-1.02907823e-08 4.22291151e-08 1.97938721e-08] [-9.29699257e-09 -3.83779244e-08 -1.80187936e-08] [-5.52038627e-09 -2.13471580e-08 1.31418764e-08] [-3.33966949e-08 8.31764735e-09 -6.78893161e-09] [ 7.61751276e-09 -3.15322807e-08 4.06594335e-08] [ 1.03459303e-08 3.21886373e-08 -4.19179195e-08] [-2.64967044e-08 -1.31736131e-08 5.15555804e-09] [ 3.62349209e-08 -1.26815735e-08 -3.21489108e-08] [ 3.95945690e-08 -3.67972341e-09 6.64731157e-08] [ 3.30033709e-08 8.38255534e-09 -6.75819372e-08] [ 3.40768739e-08 1.30675158e-08 3.17369923e-08] [ 3.24456702e-08 -5.98322085e-09 7.13386486e-09] [-6.29265394e-09 3.60217593e-08 -4.81140443e-08] [-3.99222964e-09 -3.55399962e-08 4.53895940e-08] [ 3.94484182e-08 1.13662526e-10 -8.60041650e-09] [-2.67277436e-08 2.15491622e-08 3.84695773e-08] [-3.44047084e-08 6.50904637e-09 -6.88527346e-08] [-4.06803500e-08 -9.26297685e-10 6.60668679e-08] [-2.96305573e-08 -2.13922405e-08 -3.81395888e-08] [-2.25805778e-08 -4.15297738e-09 9.85814165e-10] [ 8.12616901e-09 2.69549846e-10 -1.12357318e-09] [-1.57823118e-08 -7.53337824e-10 -1.03116954e-09] [-1.03679496e-08 4.43066156e-09 3.85713669e-10] [ 6.21421174e-09 9.42463885e-11 1.01306408e-09] [-2.96071479e-08 2.94475964e-09 2.47892919e-10] [ 5.07553556e-08 -9.84711879e-10 -1.72782695e-11] [ 2.48419336e-08 1.21063712e-09 1.69275241e-09] [-5.47921430e-09 -2.25506318e-10 1.06881782e-09] [ 2.65719562e-08 2.49007428e-09 -2.36376643e-11] [-5.16965627e-08 -1.96061813e-09 -7.73854838e-10] [-2.39998939e-08 1.26974779e-10 1.33464231e-09] [-3.47232637e-08 6.05613848e-09 -3.11182610e-08] [-5.24936772e-08 -5.79152959e-09 4.85076184e-09] [-5.29583125e-08 6.15425342e-09 -8.67582091e-10] [-3.10370032e-08 -7.00764105e-09 2.61173902e-08] [ 2.86796454e-08 -1.00957404e-08 1.89620413e-08] [ 4.69952398e-08 9.71270630e-09 -5.88632951e-10] [ 4.76429424e-08 -8.39458493e-09 3.94519755e-09] [ 3.29799078e-08 9.51118796e-09 -2.34604841e-08] [ 1.08030760e-09 -1.82603661e-08 8.33061246e-09] [-8.42118714e-10 -8.43278768e-08 -3.40605163e-08] [-3.98332062e-10 8.45314252e-08 3.28815304e-08] [ 1.32198301e-09 1.64783120e-08 -7.00426563e-09] [-7.20864194e-10 6.18632273e-08 -1.00188021e-08] [ 3.01097355e-12 -1.82715907e-08 -2.78304878e-08] [ 4.03270495e-10 1.79126074e-08 2.99991039e-08] [-8.72449870e-10 -6.38161390e-08 8.04207667e-09]] Final stress: [ 8.20394284e-05 6.36658433e-05 5.71725325e-05 2.40789820e-05 -6.50205996e-12 -6.78091802e-12] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 55 steps. Final forces: [[ 3.31676032e-08 5.99650490e-08 4.03024978e-08] [ 3.15080565e-08 -3.02283303e-08 -3.28698377e-08] [-3.11148356e-08 2.95914363e-08 3.32618395e-08] [-3.48142837e-08 -5.97624330e-08 -3.91668264e-08] [-6.97474344e-09 1.90473929e-08 1.79884634e-08] [-7.58465997e-09 -1.42650041e-08 -1.65434347e-08] [ 7.97506887e-09 1.45839174e-08 1.63468606e-08] [ 7.36750755e-09 -1.91537270e-08 -1.58525892e-08] [ 4.27214677e-09 6.11406601e-08 -3.10465556e-10] [ 4.85208105e-05 7.39760105e-06 -7.40650455e-05] [ 4.62938443e-05 -7.03357562e-06 7.05636721e-05] [ 2.62969403e-08 3.68908736e-08 1.77658661e-08] [ 1.40432026e-08 -1.02140218e-08 -3.76194086e-08] [ 4.60448635e-09 1.54373149e-08 -4.94452979e-08] [ 5.17216025e-05 -7.89334603e-06 7.89753933e-05] [-2.77438184e-08 -5.11919681e-08 2.88854255e-08] [-4.18753059e-09 -6.11518786e-08 -1.60889678e-09] [-4.85229957e-05 -7.39674823e-06 7.40573734e-05] [-4.62993644e-05 7.03597473e-06 -7.05567662e-05] [-2.53773877e-08 -3.86170220e-08 -1.25391837e-08] [-1.26965980e-08 8.49356944e-09 3.78661914e-08] [-3.40734985e-09 -1.24584490e-08 5.23669861e-08] [-5.17189269e-05 7.89504500e-06 -7.89774587e-05] [ 2.38351457e-08 5.09771500e-08 -3.26444066e-08] [-1.79374096e-08 2.48019644e-09 1.04038549e-07] [-1.68798426e-10 -1.92042608e-08 -1.18473204e-07] [-1.18945386e-08 9.80436781e-09 -1.12119225e-08] [-3.17577148e-08 -3.87573580e-08 -8.53594327e-09] [-2.28375622e-08 2.45787301e-08 -6.96691205e-09] [-2.14686840e-08 -1.70207270e-08 1.21636674e-08] [-9.85378494e-09 1.35081213e-08 9.17327553e-08] [-2.23376863e-08 -1.51804243e-08 -9.88412310e-08] [ 1.29415899e-08 -6.48621889e-09 -1.06368692e-07] [ 4.51499260e-09 2.33478793e-08 1.15651677e-07] [ 1.39975656e-08 -1.25208668e-08 1.10210006e-08] [ 2.98977401e-08 3.95575739e-08 7.39263223e-09] [ 2.33493372e-08 -2.39109059e-08 7.86649529e-09] [ 1.64976144e-08 1.17909323e-08 -1.26973385e-08] [ 1.03467486e-09 -2.72906900e-09 -9.58670243e-08] [ 2.92912403e-08 9.24175502e-09 9.78997433e-08] [-7.12160603e-09 1.02493344e-09 1.66845609e-09] [ 1.76117706e-08 1.05611239e-09 -3.80048528e-10] [ 5.30043535e-09 -1.57746656e-09 -1.08379036e-09] [-6.83079665e-09 -1.58376808e-09 2.20543542e-10] [ 2.92246750e-08 -1.06260550e-08 2.15716380e-08] [-2.11220761e-08 1.13484772e-08 -4.46372350e-09] [-9.79822491e-09 1.06356798e-08 7.97344022e-09] [-9.53050910e-09 -1.16630890e-10 -2.92631715e-09] [-2.73180779e-08 8.70353474e-09 -2.04608049e-08] [ 2.04649272e-08 -1.28175487e-08 4.33300366e-09] [ 1.06691746e-08 -9.99367841e-09 -8.80971272e-09] [ 9.35252512e-09 2.28955462e-09 3.82093874e-09] [ 1.01727913e-08 4.67172204e-08 -6.30463236e-08] [ 1.87007693e-09 1.65187717e-08 5.29293244e-08] [ 7.02673659e-08 -1.00380773e-08 5.46499087e-08] [ 9.04890942e-08 9.91826431e-10 -6.14246266e-08] [-1.26570064e-08 -4.74944373e-08 6.23796723e-08] [ 1.42379732e-10 -1.74265162e-08 -5.62217449e-08] [-6.93156731e-08 1.00530763e-08 -5.08750808e-08] [-9.03221410e-08 -1.27915313e-09 6.75199063e-08] [-3.20250728e-08 2.52272708e-08 -5.65947336e-08] [-6.34102373e-09 1.30653618e-08 1.04250805e-08] [ 6.80790264e-09 -1.23840351e-08 -1.00966744e-08] [ 3.15863166e-08 -2.47988909e-08 5.67453603e-08] [ 4.84863981e-08 3.78655565e-08 -4.43704999e-08] [ 9.77189660e-09 -4.01622755e-09 -7.60787742e-09] [-9.17912647e-09 3.63350470e-09 7.09396164e-09] [-4.80639983e-08 -3.75135438e-08 4.48742654e-08]] Final stress: [ 8.21266909e-05 6.37373566e-05 5.70795888e-05 -2.41209786e-05 -3.25829175e-08 7.81576357e-08] Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 5.00858751e-06 -1.05330439e-08 -3.11134606e-06] [-1.99134954e-06 -1.65523029e-06 1.88924424e-06] [ 2.81423167e-06 2.17605103e-06 -2.37606912e-06] [-4.38378778e-06 2.65461019e-07 3.10337410e-06] [ 1.59573694e-06 1.89855760e-06 4.10765161e-06] [-3.54768173e-06 7.07841687e-07 4.55548282e-07] [ 3.34506055e-06 -4.33624769e-07 1.06581446e-07] [-1.71180759e-06 -1.61714534e-06 -4.19865540e-06] [ 1.12976006e-06 4.23771171e-06 5.99091039e-06] [ 4.32337399e-07 -1.84428753e-06 9.03744644e-07] [ 1.22673031e-05 2.12141204e-07 1.92558937e-05] [-1.50333036e-05 4.38566393e-07 2.40495445e-05] [-1.14602164e-07 7.18194447e-06 6.14781246e-06] [ 3.88193811e-06 -5.38236281e-06 1.34064955e-06] [ 2.05023853e-06 -1.58277473e-06 -4.93884968e-06] [-1.40242800e-05 5.17562271e-06 2.00397016e-05] [ 3.29451924e-06 -3.06134331e-06 -1.04718570e-05] [-1.95500551e-07 2.09903061e-06 3.15774016e-08] [-1.03711358e-05 -6.02313691e-07 -2.14093965e-05] [ 1.62376427e-05 -8.01570432e-07 -2.11849451e-05] [-1.08894326e-06 -7.23699056e-06 -4.93053348e-06] [-2.50504901e-06 5.73759536e-06 -3.13705926e-07] [-2.87249268e-06 1.96554489e-06 5.97255880e-06] [ 1.57114100e-05 -5.29088936e-06 -1.85838606e-05] [-5.75782694e-06 4.15954198e-06 -4.76259888e-06] [ 1.30051614e-06 -4.31237031e-06 -8.34094333e-06] [-3.23166529e-06 2.41106571e-06 -9.41867225e-06] [-1.35218093e-06 4.90839824e-07 -2.94786308e-06] [-3.03222677e-06 3.74669532e-06 4.83554245e-07] [ 3.08145551e-06 -2.63091632e-06 9.42611555e-07] [-2.59899794e-08 -1.38712927e-06 -2.48172609e-06] [ 6.22425054e-06 -7.33133279e-06 -1.48071388e-05] [ 5.36781130e-06 -4.84651110e-06 4.50295320e-06] [-6.55905174e-07 5.32705450e-06 7.31225486e-06] [ 3.13343612e-06 -1.79035583e-06 8.96903549e-06] [ 2.18904191e-06 -1.29528425e-06 2.38051433e-06] [ 6.19445431e-06 1.76526576e-07 1.62390411e-08] [-2.45900567e-06 3.36866832e-06 -1.91311460e-06] [ 2.18471433e-06 -1.08167478e-06 2.94592008e-06] [-3.79540487e-06 3.77390469e-06 1.40897051e-05] [-8.81097448e-06 -8.78440751e-07 1.81451063e-06] [-3.75520781e-06 6.36409508e-07 9.80110578e-07] [ 2.51777043e-08 1.33008429e-06 -1.31676122e-06] [-7.44694897e-07 -1.02532854e-06 -1.87387521e-06] [-2.66223685e-06 6.81286229e-06 3.26049461e-06] [ 4.54391745e-06 -3.35587136e-06 9.20709931e-07] [-8.14012320e-07 9.55935111e-06 5.24232521e-06] [ 7.05745534e-06 -7.31811221e-06 9.12617839e-06] [ 3.43029152e-06 -6.01352306e-06 -5.17185106e-06] [-4.63365926e-06 2.70651447e-06 -1.95067813e-06] [-1.03593860e-08 -8.85370523e-06 -3.82378969e-06] [-7.97502449e-06 7.93866852e-06 -8.56873568e-06] [ 3.38934234e-06 -1.00540645e-05 1.40428630e-05] [-6.99860807e-06 1.36860536e-05 3.37888886e-06] [ 6.08501669e-06 -9.25402913e-06 8.32392196e-06] [-8.13135061e-06 3.65476524e-06 1.81940262e-05] [-4.22298018e-06 1.11498014e-05 -1.35962762e-05] [ 4.62406300e-06 -1.52399079e-05 -2.94413533e-06] [-7.13661370e-06 5.81352222e-06 -8.46460719e-06] [ 7.25497070e-06 -3.21241164e-06 -1.67396880e-05] [-4.93458570e-06 9.74902101e-07 6.85149914e-07] [ 3.81761466e-06 7.38077258e-07 1.07620282e-06] [-3.72359235e-06 -1.72053016e-07 -9.79549490e-07] [ 4.61953707e-06 -1.59560728e-06 -5.39009301e-07] [-2.65719296e-06 -1.31082650e-07 2.20164026e-08] [ 3.16030871e-06 -2.82356081e-06 1.70637364e-06] [-3.01615336e-06 2.54167478e-06 -1.14335977e-06] [ 2.92524460e-06 1.02928621e-06 -5.07760516e-07]] Final stress: [8.18847270e-05 6.35861059e-05 5.72821443e-05 9.47734879e-09 2.02867529e-08 5.03840294e-05] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 6.11068811e-06 -2.48196063e-05 4.83613082e-05] [-6.11081534e-06 2.48197774e-05 4.83610344e-05] [ 6.11098331e-06 -2.48199049e-05 -4.83610020e-05] [-6.11069019e-06 2.48198518e-05 -4.83607229e-05] [ 6.11085417e-06 -2.48198059e-05 4.83611954e-05] [-6.11090719e-06 2.48199047e-05 4.83607588e-05] [ 6.11114232e-06 -2.48198641e-05 -4.83610156e-05] [-6.11091261e-06 2.48196728e-05 -4.83607146e-05] [ 9.48350420e-06 2.31471024e-05 -3.90863602e-06] [-7.50374919e-06 -2.28458957e-05 -6.93008402e-06] [ 8.61762695e-06 4.10239882e-05 8.88027618e-07] [-8.61806563e-06 -4.10240729e-05 8.88191770e-07] [ 9.48422863e-06 2.31461602e-05 -3.90851774e-06] [-7.50341586e-06 -2.28459181e-05 -6.93027268e-06] [ 8.61776736e-06 4.10239561e-05 8.88103584e-07] [-8.61787780e-06 -4.10238937e-05 8.88046557e-07] [-9.48417647e-06 -2.31464005e-05 3.90854082e-06] [ 7.50337985e-06 2.28459535e-05 6.93042238e-06] [-8.61790147e-06 -4.10240801e-05 -8.88035181e-07] [ 8.61780114e-06 4.10240228e-05 -8.88182568e-07] [-9.48366566e-06 -2.31465872e-05 3.90846671e-06] [ 7.50359235e-06 2.28462391e-05 6.93065777e-06] [-8.61770290e-06 -4.10241940e-05 -8.88248801e-07] [ 8.61798501e-06 4.10238249e-05 -8.88087355e-07] [-4.38907318e-06 9.71368939e-06 2.86872328e-05] [ 4.38918315e-06 -9.71338620e-06 2.86870156e-05] [-6.22901275e-06 -1.62669768e-05 1.57214769e-05] [ 6.22901598e-06 1.62669248e-05 1.57205072e-05] [-4.38900554e-06 9.71361034e-06 2.86872550e-05] [ 4.38945715e-06 -9.71343252e-06 2.86870366e-05] [-6.22971204e-06 -1.62669451e-05 1.57214079e-05] [ 6.22900333e-06 1.62667353e-05 1.57204959e-05] [ 4.38903597e-06 -9.71355354e-06 -2.86867498e-05] [-4.38909825e-06 9.71355078e-06 -2.86867682e-05] [ 6.22896745e-06 1.62667220e-05 -1.57213754e-05] [-6.22918322e-06 -1.62668844e-05 -1.57212488e-05] [ 4.38952501e-06 -9.71364405e-06 -2.86872251e-05] [-4.38888429e-06 9.71309452e-06 -2.86871358e-05] [ 6.22921225e-06 1.62668603e-05 -1.57216108e-05] [-6.22964503e-06 -1.62670012e-05 -1.57213707e-05] [-3.22062932e-11 -2.51798582e-11 -1.86169413e-11] [-4.60635453e-11 -5.54382263e-11 1.14906314e-11] [ 9.50176667e-11 4.40710732e-11 -6.99962657e-13] [-3.43173853e-11 6.68709949e-11 3.59788449e-11] [-9.99554657e-06 -5.14513314e-05 2.63206234e-05] [ 9.99500649e-06 5.14512587e-05 2.63212234e-05] [-9.99526966e-06 -5.14511219e-05 2.63206046e-05] [ 9.99539185e-06 5.14513738e-05 2.63212695e-05] [ 9.99522231e-06 5.14512994e-05 -2.63206332e-05] [-9.99537464e-06 -5.14511997e-05 -2.63211697e-05] [ 9.99569118e-06 5.14511196e-05 -2.63205556e-05] [-9.99486086e-06 -5.14514203e-05 -2.63212482e-05] [-1.47143314e-05 4.74611986e-05 2.45026990e-05] [ 1.47143133e-05 -4.74619596e-05 2.45026414e-05] [-1.47140675e-05 4.74612047e-05 2.45027319e-05] [ 1.47143897e-05 -4.74617400e-05 2.45027210e-05] [ 1.47139932e-05 -4.74611346e-05 -2.45029388e-05] [-1.47144556e-05 4.74619758e-05 -2.45025155e-05] [ 1.47144877e-05 -4.74612937e-05 -2.45029417e-05] [-1.47144253e-05 4.74619698e-05 -2.45024314e-05] [-2.61140015e-05 2.32365615e-05 -1.26071652e-05] [ 2.61140900e-05 -2.32362620e-05 -1.26068640e-05] [-2.61140827e-05 2.32364495e-05 1.26072044e-05] [ 2.61139863e-05 -2.32364581e-05 1.26067737e-05] [-2.61141685e-05 2.32365083e-05 -1.26072282e-05] [ 2.61144383e-05 -2.32364233e-05 -1.26068830e-05] [-2.61138268e-05 2.32362606e-05 1.26070970e-05] [ 2.61139593e-05 -2.32364603e-05 1.26067795e-05]] Final stress: [ 8.32764587e-05 6.32148179e-05 5.71753201e-05 2.99258077e-09 1.97258071e-08 -5.01821504e-05] Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 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 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-2.13789786e-10 6.25250004e-06 1.20118770e-05] [-9.51230414e-12 -6.25262900e-06 1.20120705e-05] [ 1.93040990e-10 6.25259740e-06 -1.20118606e-05] [ 1.89189296e-10 -6.25249790e-06 -1.20118977e-05] [ 1.54127790e-12 6.25251665e-06 1.20116618e-05] [ 6.63381156e-12 -6.25245237e-06 1.20116519e-05] [ 6.07181041e-12 6.25246438e-06 -1.20116394e-05] [ 1.04079347e-11 -6.25246879e-06 -1.20116659e-05] [ 4.03764809e-07 3.48303873e-06 -3.81012048e-06] [ 5.86450381e-07 -3.33269100e-06 -5.32091805e-06] [-1.39383371e-06 3.63347309e-06 2.29935208e-06] [-5.86404601e-07 -3.33265743e-06 5.32092479e-06] [ 1.39380907e-06 3.63347780e-06 -2.29931807e-06] [-1.39368320e-06 -3.63345668e-06 -2.29927390e-06] [-1.39384031e-06 3.63344990e-06 2.29933106e-06] [ 1.39364925e-06 -3.63346719e-06 2.29927854e-06] [-4.03670810e-07 -3.48305839e-06 3.81012110e-06] [-5.86423178e-07 3.33266491e-06 5.32094009e-06] [ 1.39382341e-06 -3.63348138e-06 -2.29929354e-06] [ 5.86434859e-07 3.33264904e-06 -5.32095243e-06] [-1.39383527e-06 -3.63348780e-06 2.29931512e-06] [ 1.39368800e-06 3.63345424e-06 2.29927549e-06] [ 1.39368653e-06 -3.63346146e-06 -2.29928393e-06] [-1.39368107e-06 3.63346039e-06 -2.29928986e-06] [-3.71528090e-06 -8.96863275e-06 1.40251679e-05] [ 3.71527318e-06 8.96863512e-06 1.40251792e-05] [ 3.71527731e-06 -8.96865135e-06 -1.40252045e-05] [-3.71528401e-06 8.96864242e-06 -1.40251695e-05] [-3.71530730e-06 -8.96885031e-06 1.40250751e-05] [ 3.71530035e-06 8.96875950e-06 1.40250344e-05] [ 3.71530510e-06 -8.96870026e-06 -1.40252416e-05] [-3.71531707e-06 8.96886523e-06 -1.40250258e-05] [ 3.71527277e-06 8.96864826e-06 -1.40251923e-05] [-3.71528946e-06 -8.96865330e-06 -1.40251741e-05] [-3.71529229e-06 8.96864165e-06 1.40251690e-05] [ 3.71526427e-06 -8.96863970e-06 1.40251814e-05] [ 3.71531542e-06 8.96869271e-06 -1.40252311e-05] [-3.71528243e-06 -8.96876679e-06 -1.40250230e-05] [-3.71529187e-06 8.96869383e-06 1.40252383e-05] [ 3.71530856e-06 -8.96876776e-06 1.40250331e-05] [ 2.87172272e-10 4.37003767e-11 -3.07936059e-10] [ 1.28481381e-11 3.11251329e-12 -3.75153539e-11] [ 1.62123284e-11 -1.23245932e-11 5.74281660e-12] [ 2.06595867e-11 1.48075024e-11 -6.61419530e-12] [ 1.51488508e-05 2.71737910e-11 -2.21478232e-10] [-1.51489218e-05 3.55627948e-11 2.13059285e-10] [ 1.51486008e-05 2.22557545e-11 -3.45494812e-10] [-1.51485534e-05 3.10980369e-11 3.23687262e-10] [-1.51491216e-05 -1.09478160e-11 1.00881517e-11] [ 1.51488655e-05 -3.11579733e-11 -2.11134822e-10] [-1.51485566e-05 -4.05216902e-11 3.17432746e-10] [ 1.51484842e-05 -4.94105624e-13 4.29265391e-12] [-1.73586425e-10 -2.60290545e-06 -2.58144708e-11] [ 2.23591180e-10 2.60223750e-06 3.71537376e-11] [ 1.85884454e-10 -2.60289090e-06 5.76774427e-11] [-3.84352748e-10 2.60254096e-06 -4.36506402e-11] [ 1.78212436e-10 2.60294328e-06 5.24597362e-11] [-2.22989249e-10 -2.60225707e-06 -6.05698508e-11] [-3.96489936e-10 2.60256760e-06 2.61657703e-11] [ 2.12136107e-10 -2.60221786e-06 3.37323463e-11] [ 1.11804621e-10 9.13030471e-06 2.23343951e-06] [ 2.07516743e-10 -9.13044230e-06 2.23343217e-06] [-1.13785488e-10 9.13032159e-06 -2.23346238e-06] [ 9.37655092e-11 -9.13009687e-06 -2.23334659e-06] [ 1.43073421e-12 9.13042604e-06 2.23353853e-06] [-9.23141045e-14 -9.13043217e-06 2.23352119e-06] [-1.58432563e-13 9.13039931e-06 -2.23352981e-06] [ 2.93173435e-12 -9.13043432e-06 -2.23351604e-06]] Final stress: [ 8.87920991e-05 7.14097610e-05 9.60783252e-05 -7.48982252e-10 1.47940460e-08 -4.90787607e-10] Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 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 60 steps. Final forces: [[-3.35829169e-09 1.32141397e-08 9.41154184e-09] [ 1.26796537e-08 7.89860490e-09 2.09868499e-09] [-1.02458214e-08 -6.38618912e-09 -2.53366193e-09] [ 2.63399829e-09 -9.66461048e-09 -1.14056083e-08] [-3.42093376e-09 1.02639836e-08 1.12927781e-08] [ 1.04218839e-08 5.11939509e-09 2.16268916e-09] [-1.12494752e-08 -9.03020121e-09 -3.80120631e-09] [ 4.39524658e-09 -1.24103369e-08 -1.08777357e-08] [-2.43860211e-05 -3.72342750e-06 -3.72215417e-05] [ 2.56588534e-08 2.01574534e-08 -1.09203509e-08] [-7.39745408e-09 -1.19344875e-08 -3.42360630e-09] [-5.19535089e-09 3.99109667e-09 -4.78032077e-09] [-2.63509506e-05 -4.01926597e-06 -4.02193659e-05] [ 3.32878986e-08 1.98122140e-08 -2.43834729e-09] [-1.01188682e-08 -1.13568023e-08 1.52304869e-09] [-5.44342898e-09 -8.72439485e-11 -7.50613030e-09] [ 2.43914822e-05 3.72385035e-06 3.72204524e-05] [-3.62162531e-08 -1.85243431e-08 -1.64662882e-09] [ 6.15185941e-09 1.31226261e-08 3.18910475e-09] [ 7.88250182e-09 1.04941727e-09 1.13336749e-08] [ 2.63522642e-05 4.02506188e-06 4.02132410e-05] [-2.94237072e-08 -2.17734519e-08 6.08406339e-09] [ 3.52561314e-09 1.49110793e-08 6.18840051e-09] [ 7.89316787e-09 -2.16897230e-09 7.80732359e-09] [ 3.93563500e-09 -6.04262258e-09 3.07371439e-08] [ 2.26322162e-09 -1.04698043e-08 -7.35389469e-09] [-5.60206440e-11 -5.17585246e-09 3.36187476e-09] [-3.81401261e-09 -1.05072366e-08 -6.37325825e-09] [ 4.23408960e-09 -5.83557350e-09 3.30834346e-08] [-6.64540800e-09 -1.61789536e-08 -3.12362476e-09] [ 4.47137218e-09 -6.51085044e-09 -1.09899642e-09] [ 2.46708364e-09 -1.30445453e-08 -8.51348132e-09] [ 2.95811797e-09 1.03928007e-08 -3.28840149e-08] [ 4.11655294e-09 9.25708710e-09 6.13858638e-09] [-5.51586717e-09 6.70039982e-09 -2.13959701e-09] [ 7.17508023e-11 1.04863225e-08 7.67642877e-09] [-2.68123008e-09 9.08531725e-09 -3.04432077e-08] [-6.43570463e-09 4.20826346e-09 9.26452342e-09] [-1.40433309e-09 6.28856686e-09 -1.32162627e-09] [ 6.05784381e-09 7.13493786e-09 5.33663191e-09] [-1.31878854e-08 6.64916210e-09 3.80724439e-09] [ 1.60058035e-08 7.05397769e-09 7.89695447e-10] [-4.16887497e-09 -9.05803427e-12 -3.56699652e-09] [ 3.81381521e-09 -5.99512057e-09 -2.82256353e-09] [ 2.22875152e-09 -1.34341551e-08 1.23359279e-08] [-2.56221025e-09 4.30565563e-09 -1.54128772e-08] [ 3.21956001e-09 -8.19264428e-09 1.39993868e-08] [-1.55278727e-09 1.20966054e-08 -1.09135417e-08] [-1.23372290e-09 1.27531626e-08 -1.35020103e-08] [ 1.51625122e-09 -9.86025628e-09 1.05159018e-08] [-2.52547253e-09 1.68243564e-08 -1.22281794e-08] [ 1.43934695e-09 -4.77423674e-09 1.45412777e-08] [ 1.97460923e-08 5.84344714e-09 4.19760675e-09] [ 1.54027391e-08 2.68489660e-08 -4.83625059e-09] [ 1.66568493e-08 1.20028766e-09 4.62118986e-09] [ 9.65643864e-09 2.93289176e-08 6.85148084e-09] [-1.45004042e-08 -9.60560105e-09 -1.70876155e-09] [-1.16691183e-08 -3.00038216e-08 -3.76640643e-09] [-2.06312601e-08 -1.03943924e-08 -9.91640149e-09] [-1.79984830e-08 -2.77294963e-08 9.40227541e-09] [-2.65709025e-10 -9.68075480e-09 -2.03357584e-09] [ 1.45897702e-08 -2.29185865e-09 1.49772319e-08] [-1.83300965e-08 1.96373365e-09 -1.26844694e-08] [ 2.29392741e-09 8.67016052e-09 -2.05988587e-09] [-2.16323815e-09 -9.23352367e-09 2.44053755e-09] [ 1.81255500e-08 -5.05097818e-09 1.33802645e-08] [-1.60730294e-08 9.85330852e-10 -1.55356336e-08] [-1.09149518e-09 9.52174899e-09 2.23702349e-09]] Final stress: [ 1.84730334e-07 7.63284319e-07 -2.59288611e-06 1.50444346e-05 3.07743652e-05 -7.39411369e-08] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 189 steps. Final forces: [[ 4.95419074e-09 -4.55579583e-09 -3.94505465e-09] [ 1.43344581e-09 -7.44792932e-09 -4.19062927e-09] [-1.29571305e-09 3.74290182e-09 4.90958620e-09] [-1.56469795e-09 -1.57897873e-09 4.68545936e-09] [ 4.72538043e-09 -1.59934102e-09 2.08206262e-09] [-5.05544286e-09 -3.91505476e-09 7.87691234e-09] [ 5.60301619e-09 6.61726473e-09 -7.07135439e-10] [-4.71609230e-10 3.29019947e-09 8.94028786e-09] [-3.86505481e-09 -6.25705941e-09 -1.37736577e-09] [ 4.94435852e-09 2.75807126e-09 5.19182079e-09] [ 7.03522645e-09 -4.83567306e-09 -2.04898272e-09] [ 7.84839554e-10 -2.32136158e-09 6.85819908e-10] [-1.33211691e-09 1.07530271e-09 -2.23982388e-09] [ 7.45866623e-09 3.71264640e-09 2.21102471e-09] [ 3.50586289e-09 3.43037092e-09 -9.72442094e-09] [-2.43926372e-05 3.71752642e-06 3.71859892e-05] [ 3.17605000e-09 6.90035949e-09 -6.25321066e-09] [-6.42353090e-09 -1.25355982e-09 -2.25938358e-11] [ 3.18752986e-10 5.65572824e-09 -5.03623515e-09] [ 1.46733686e-08 -3.12691517e-09 8.16906381e-09] [ 9.55787199e-09 2.48580948e-09 1.80961242e-09] [-6.57825503e-09 -5.06502268e-09 -4.17253612e-09] [ 4.04096109e-09 -2.91156868e-09 3.26913057e-10] [ 2.43870677e-05 -3.70799051e-06 -3.71880868e-05] [ 1.74320586e-10 -5.68364744e-09 1.90584714e-09] [ 4.10474124e-09 1.06528064e-09 -2.47651236e-09] [-6.89728658e-09 1.33861581e-09 6.02666851e-09] [ 1.15729840e-08 -1.11085576e-08 2.53372736e-09] [ 1.21926258e-08 7.54269743e-09 1.77844537e-09] [ 2.78516130e-09 -2.41133769e-10 -1.96328407e-09] [ 5.15109157e-09 -7.57179223e-09 7.48967607e-09] [-1.82312805e-09 -1.06564691e-09 -1.05297690e-09] [ 4.34266113e-10 -6.50944757e-09 -1.70723639e-09] [-3.69641057e-09 3.03696313e-09 1.43286119e-09] [ 1.10377710e-08 -1.82073725e-09 5.52039149e-09] [ 1.59739005e-09 5.01959001e-09 -5.65398883e-09] [ 2.53060170e-09 1.36418864e-08 5.42389906e-09] [ 3.50383490e-09 5.26238013e-09 -9.00812381e-09] [ 1.43495002e-09 4.31126047e-10 2.62594311e-10] [ 1.98005330e-09 5.68534584e-10 -6.17957343e-09] [-1.53878646e-08 -9.09213456e-09 -9.11080780e-10] [-1.91475200e-08 -7.03891851e-10 -5.69629149e-10] [ 4.18605080e-09 7.07985403e-09 6.47246856e-10] [-7.45101407e-09 -8.67795280e-11 9.91660358e-09] [ 5.01488340e-09 -4.81666880e-09 6.35242449e-09] [ 9.24338219e-09 -8.39829873e-09 8.35626836e-09] [-1.19964918e-09 -1.19884051e-09 -5.14546504e-10] [ 1.29857078e-09 -7.64121863e-09 2.63683227e-09] [-5.54064533e-09 3.89948578e-09 6.64390815e-10] [-6.55712246e-09 7.06971751e-09 -1.27913428e-08] [-4.12044021e-09 -1.17704784e-09 -1.47254118e-09] [-1.61871298e-08 7.86537473e-09 -2.06266480e-10] [-9.23602163e-09 6.93335081e-09 -9.60411965e-09] [-6.00058533e-09 -1.70649037e-10 -7.25307613e-09] [ 2.69778017e-09 -1.56047304e-09 7.14182758e-11] [ 9.84650975e-09 -1.25696499e-08 7.29002849e-09] [ 4.97825061e-09 -4.07931663e-09 -2.66801559e-09] [-7.15811261e-09 1.46096203e-09 1.53642213e-08] [-4.56773382e-09 3.32450873e-09 -8.46884011e-09] [-6.28985641e-09 2.65698825e-09 -5.44271499e-09] [-1.03015050e-08 9.24654670e-09 -1.07965003e-09] [ 5.61967528e-09 -3.80294534e-09 -1.10987081e-09] [-8.36649845e-09 2.57095156e-09 -3.68085031e-09] [ 6.65304599e-09 -1.21006178e-09 2.22373566e-09] [ 5.06781757e-09 -1.09384936e-08 -4.34545270e-09] [-1.09796166e-08 -8.00927935e-10 -7.32543431e-09] [ 7.55144590e-09 9.10568821e-10 7.66320728e-09] [-9.80517545e-09 6.98667555e-09 -3.14840924e-09]] Final stress: [ 1.46653692e-07 7.29656474e-07 -2.54174371e-06 1.50253124e-05 -3.07961766e-05 3.33080842e-08] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 1.17553130e-06 -4.88817726e-07 2.36838343e-06] [ 1.54501211e-08 -1.66417122e-07 6.05776472e-08] [-4.16525172e-07 2.21230518e-07 2.38839701e-07] [-1.14664784e-06 1.68990780e-07 -2.96753262e-06] [-4.48133155e-08 2.93208221e-06 2.52526654e-06] [ 4.27813844e-07 -3.41268641e-06 -6.24779294e-07] [-1.25904481e-06 3.58675924e-06 3.76561588e-07] [ 4.44820683e-07 -2.19191342e-06 -1.72016452e-06] [ 1.43753446e-06 -4.33429399e-07 9.48434894e-07] [ 5.87458632e-07 2.22964688e-06 -3.24053006e-06] [ 2.48523241e-05 -4.67494296e-06 3.74482122e-05] [ 7.44736293e-07 4.91676332e-07 -2.79198209e-06] [ 8.24344598e-07 1.01128942e-07 5.42772563e-07] [-1.35367350e-06 2.06650917e-06 -5.44068992e-06] [ 7.64183246e-06 -8.96926419e-07 1.78450155e-05] [ 3.84554890e-07 1.67485852e-06 -1.62386414e-06] [-1.24019294e-06 -2.99051500e-07 5.75436688e-07] [-7.79680920e-07 -1.41090446e-06 3.39517250e-06] [-2.55953399e-05 3.87389277e-06 -3.71915623e-05] [-3.38311859e-07 2.57474516e-07 3.50622454e-06] [-3.29110753e-07 3.52613149e-07 -5.69079902e-07] [-1.68580634e-07 -2.58436467e-06 4.94998246e-06] [-8.73742150e-06 1.55428666e-06 -1.65288546e-05] [ 1.83657515e-07 -1.77196807e-06 1.87208485e-06] [-1.86890748e-06 -1.31243987e-06 3.60907224e-06] [ 2.76479416e-06 -2.97327600e-06 7.39914556e-08] [-4.20673925e-07 1.54141627e-06 -1.32364725e-06] [-4.83188971e-06 -1.90940934e-06 1.11954928e-06] [ 2.43776050e-06 -2.66113924e-06 -2.11970248e-06] [-5.18289440e-07 -4.55802085e-06 1.14101859e-06] [-1.42552035e-06 3.91993256e-07 2.15252332e-06] [-1.08196608e-06 -2.94117737e-06 -1.84935510e-06] [ 1.23756849e-06 1.24707352e-06 -5.29999644e-06] [-6.49837737e-07 3.58200491e-06 -2.68546948e-06] [-1.27874431e-06 3.13327401e-07 1.26822096e-07] [ 4.12272117e-06 1.47659119e-06 -1.45167350e-06] [-3.19981161e-06 1.32008410e-06 1.70651257e-06] [ 2.04022263e-07 4.12122988e-06 -1.00671842e-06] [ 5.54479295e-07 1.75737485e-07 -4.35944641e-06] [ 3.12403118e-06 1.46506981e-06 -9.04788780e-07] [ 1.55616603e-07 2.08392413e-06 -8.06524612e-07] [ 5.98584781e-07 4.52607868e-07 -6.00249440e-07] [-6.55620273e-07 -7.80629078e-07 -2.37118554e-07] [ 2.47317563e-06 -2.35982851e-06 1.58041561e-07] [-2.06889951e-06 -5.96781542e-07 -3.15558903e-06] [ 6.62108630e-08 -2.48361310e-06 -2.71605151e-07] [-2.08582452e-06 2.25014028e-06 -4.44067325e-06] [-3.86647559e-07 -2.15899482e-06 2.15115284e-07] [ 1.78758142e-06 -6.98737288e-07 3.35837753e-06] [ 1.64592449e-07 1.21962146e-06 -1.96837744e-07] [ 2.36197155e-06 -5.80701493e-07 3.41999715e-06] [ 2.25582684e-07 3.73377067e-06 -8.46923645e-07] [ 6.71938277e-07 -1.41215663e-06 1.88851043e-06] [ 1.10013133e-06 2.32870080e-06 -3.75086805e-06] [ 9.23163369e-07 2.44475380e-06 4.01660083e-06] [ 1.72693430e-06 -3.31598820e-06 5.75939569e-06] [-6.94767860e-07 -2.31244802e-07 5.07181028e-07] [-1.05836030e-06 -1.16648963e-06 3.22216810e-06] [ 5.00157612e-07 -3.42598978e-06 -2.34253502e-06] [-2.75690868e-06 3.68788442e-06 -8.60734950e-07] [ 2.24949115e-06 3.36219455e-07 1.79917395e-06] [-1.22004326e-06 4.01688252e-06 -1.97067212e-06] [ 6.44511076e-07 -4.20035058e-06 2.95508392e-06] [-1.10826676e-06 8.75773354e-07 -1.23361193e-06] [-1.33391390e-06 1.60627759e-06 7.23946562e-07] [ 1.01394182e-07 -8.87568786e-07 -8.37020698e-07] [ 2.98199942e-07 7.01824347e-07 1.26393366e-06] [ 8.39563264e-07 -1.89809915e-06 -6.19178926e-07]] Final stress: [ 1.51512083e-07 7.58784544e-07 -2.58340316e-06 -1.50321120e-05 3.07838438e-05 3.15944376e-08] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 56 steps. Final forces: [[-6.48196364e-09 -6.08875267e-09 4.77911022e-10] [-1.30732306e-09 -6.24023620e-09 6.87519508e-10] [-3.41599054e-10 8.15323087e-09 -2.59902356e-09] [ 7.65386554e-09 7.29277746e-09 9.52737444e-10] [-1.00488049e-08 -7.43790551e-09 -2.46463237e-09] [-1.29804361e-09 -1.08644199e-08 3.43879635e-09] [ 2.85338264e-09 8.18523097e-09 -1.96348145e-09] [ 7.52238094e-09 4.22529504e-09 -1.62497835e-10] [-1.70053859e-08 -1.32931276e-08 -1.81663441e-09] [ 2.53759823e-05 3.87234929e-06 -3.87380366e-05] [ 3.74517211e-09 -4.92673452e-09 3.36958604e-09] [ 8.32442983e-09 7.54293174e-09 -3.31633686e-09] [-1.65722695e-08 -1.53823440e-08 1.94119767e-09] [ 2.53795662e-05 3.86936796e-06 -3.87370118e-05] [ 9.75064438e-10 -1.07997986e-08 1.39947166e-09] [ 5.95108650e-09 7.58241211e-09 -1.39015666e-09] [ 1.72275438e-08 1.60236819e-08 -2.59140590e-09] [-2.53786665e-05 -3.87368456e-06 3.87361310e-05] [-2.20211457e-09 6.36454564e-09 -1.78435068e-09] [-9.11499258e-09 -9.12802674e-09 1.92007513e-09] [ 1.68915875e-08 1.43655942e-08 -5.63127045e-11] [-2.53762625e-05 -3.86788307e-06 3.87377699e-05] [-3.71930049e-09 8.26827611e-09 -4.55162693e-09] [-6.39135566e-09 -6.02416830e-09 1.25395622e-09] [-1.79679024e-09 5.64913594e-09 2.57557861e-09] [-1.31892018e-10 5.73971131e-09 2.06907184e-08] [-3.93631383e-09 7.45900397e-09 -2.82136452e-09] [-4.11381954e-09 9.47739411e-09 -4.43277310e-10] [-5.55155719e-09 3.63967707e-09 -4.74607774e-09] [-7.84793043e-09 2.53515733e-09 1.92080931e-08] [ 4.76937067e-11 4.97305336e-09 4.02468238e-09] [ 4.63038025e-10 6.34729101e-09 1.13779580e-09] [ 6.61285205e-09 -3.59691842e-09 6.50254486e-10] [ 6.11207857e-09 -6.66177294e-10 -1.73322858e-08] [-1.27974050e-09 -4.99073428e-09 4.30471924e-09] [-2.05719450e-09 -6.92217984e-09 -2.59918033e-09] [ 2.32263494e-09 -4.28323661e-09 5.25730416e-09] [ 1.67353557e-09 -5.92051327e-09 -2.14450416e-08] [ 4.51975238e-09 -7.18716930e-09 -1.64404222e-09] [ 2.08097652e-09 -8.93404519e-09 2.07993991e-09] [-1.57928809e-09 -1.38663296e-09 1.96331888e-10] [ 9.09886584e-10 -9.46508214e-10 6.34959047e-10] [-2.91459759e-10 5.56409196e-10 2.64605728e-09] [-1.67665082e-09 1.99196344e-09 -8.25059604e-11] [ 6.07482449e-09 -7.12114229e-09 -1.08541145e-08] [-2.16368842e-09 5.01028381e-09 8.88898385e-09] [ 6.71216135e-09 -8.09716725e-09 -1.03522759e-08] [-4.56000321e-09 4.64293835e-09 8.83952453e-09] [-6.95443968e-09 7.51769600e-09 9.70125122e-09] [ 2.65973211e-09 -4.66527259e-09 -5.89041245e-09] [-5.67850692e-09 7.42883284e-09 1.30293226e-08] [ 3.19891097e-09 -4.65935836e-09 -9.69493098e-09] [-8.01898401e-09 -2.53415538e-08 1.16149656e-09] [-1.37420529e-08 -3.74634986e-09 5.05263806e-09] [-7.48145757e-09 -2.48322720e-08 4.97218072e-09] [-1.24222411e-08 -4.55502727e-09 2.95403706e-09] [ 1.15140787e-08 2.43541296e-08 2.03139366e-09] [ 1.73221299e-08 4.44379436e-09 -7.66582609e-09] [ 5.72242790e-09 2.48766951e-08 -7.05992901e-09] [ 1.23183323e-08 3.47376996e-09 -8.10748242e-09] [-2.38495460e-08 1.19219125e-09 7.13288664e-09] [-4.55859024e-09 8.45515564e-09 -8.80197493e-10] [ 6.82618817e-09 -8.96888202e-09 1.80908539e-09] [ 2.28158733e-08 -2.19780137e-09 -8.91891718e-09] [-1.91695563e-08 6.00264033e-10 8.66975720e-09] [-3.35234434e-09 8.09511438e-09 -1.50973602e-09] [ 3.01428580e-09 -6.79895874e-09 -4.94315030e-10] [ 2.20119232e-08 -6.09840640e-10 -6.70426252e-09]] Final stress: [ 1.84762886e-07 7.63258277e-07 -2.59286172e-06 -1.50444557e-05 -3.07743540e-05 -7.39618980e-08] Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 1.05466980e-05 8.02987833e-07 -3.27140853e-07] [-9.00157253e-06 -7.69130600e-07 -4.08926463e-07] [ 9.00157245e-06 7.69130352e-07 4.08926994e-07] [-1.05466980e-05 -8.02987800e-07 3.27140416e-07] [ 1.05466983e-05 8.02987573e-07 -3.27140759e-07] [-9.00157225e-06 -7.69130813e-07 -4.08926694e-07] [ 9.00157208e-06 7.69130620e-07 4.08927167e-07] [-1.05466982e-05 -8.02987767e-07 3.27140820e-07] [ 2.79690493e-06 6.79266731e-07 1.43332841e-06] [-3.00462157e-06 -6.61544974e-06 -6.13531107e-06] [ 3.62280118e-06 -5.86235962e-06 -5.53984008e-06] [-3.52349532e-06 3.09502226e-07 2.06139922e-06] [ 2.79690537e-06 6.79266689e-07 1.43332835e-06] [-3.00462136e-06 -6.61544979e-06 -6.13531071e-06] [ 3.62280119e-06 -5.86235809e-06 -5.53984023e-06] [-3.52349558e-06 3.09502067e-07 2.06139925e-06] [-2.79690563e-06 -6.79266161e-07 -1.43332858e-06] [ 3.00462178e-06 6.61544954e-06 6.13531077e-06] [-3.62280163e-06 5.86235946e-06 5.53984010e-06] [ 3.52349598e-06 -3.09501808e-07 -2.06139933e-06] [-2.79690582e-06 -6.79266429e-07 -1.43332832e-06] [ 3.00462148e-06 6.61545024e-06 6.13531100e-06] [-3.62280069e-06 5.86235997e-06 5.53983981e-06] [ 3.52349543e-06 -3.09502348e-07 -2.06139933e-06] [ 4.81792895e-06 6.92504752e-06 -1.66936638e-06] [ 3.96331776e-06 7.77377521e-07 -6.71759313e-06] [-3.45141155e-06 2.87196791e-07 -7.14776934e-06] [-5.46708524e-06 7.35495642e-06 -1.85982189e-06] [ 4.81792938e-06 6.92504737e-06 -1.66936654e-06] [ 3.96331906e-06 7.77377162e-07 -6.71759276e-06] [-3.45141183e-06 2.87196145e-07 -7.14776933e-06] [-5.46708505e-06 7.35495596e-06 -1.85982230e-06] [-4.81792921e-06 -6.92504718e-06 1.66936720e-06] [-3.96331740e-06 -7.77376955e-07 6.71759235e-06] [ 3.45141149e-06 -2.87196760e-07 7.14776948e-06] [ 5.46708465e-06 -7.35495592e-06 1.85982178e-06] [-4.81792838e-06 -6.92504763e-06 1.66936686e-06] [-3.96331760e-06 -7.77377559e-07 6.71759314e-06] [ 3.45141155e-06 -2.87196726e-07 7.14776941e-06] [ 5.46708433e-06 -7.35495636e-06 1.85982174e-06] [ 2.93098879e-14 -1.12326815e-13 -9.67802227e-15] [ 1.33625749e-14 -4.68860844e-13 -3.09109834e-13] [ 3.82302263e-13 -3.94070193e-13 2.07568771e-13] [-3.77251724e-13 8.54871729e-15 2.73295275e-13] [-2.41552456e-07 -5.92815485e-06 9.60920088e-06] [ 3.88263410e-07 1.14494195e-07 4.14273548e-07] [-2.41552310e-07 -5.92815491e-06 9.60920092e-06] [ 3.88264141e-07 1.14494019e-07 4.14273312e-07] [ 2.41552382e-07 5.92815484e-06 -9.60920084e-06] [-3.88264017e-07 -1.14494279e-07 -4.14273760e-07] [ 2.41552609e-07 5.92815495e-06 -9.60920081e-06] [-3.88263376e-07 -1.14494019e-07 -4.14273731e-07] [-2.89105891e-06 2.31317501e-06 -5.20316888e-06] [ 3.02140220e-06 -1.29984922e-06 -5.16903364e-06] [-2.89105987e-06 2.31317522e-06 -5.20316876e-06] [ 3.02140066e-06 -1.29984933e-06 -5.16903373e-06] [ 2.89105917e-06 -2.31317496e-06 5.20316887e-06] [-3.02140066e-06 1.29984915e-06 5.16903375e-06] [ 2.89105884e-06 -2.31317533e-06 5.20316829e-06] [-3.02140226e-06 1.29984907e-06 5.16903372e-06] [ 6.72033763e-06 2.80369516e-07 9.92769776e-07] [-4.52846837e-06 -2.58054003e-07 8.89419993e-07] [ 4.52846835e-06 2.58054271e-07 -8.89419350e-07] [-6.72033774e-06 -2.80370393e-07 -9.92769393e-07] [ 6.72033763e-06 2.80370251e-07 9.92769566e-07] [-4.52846817e-06 -2.58054396e-07 8.89418856e-07] [ 4.52846840e-06 2.58053739e-07 -8.89419152e-07] [-6.72033785e-06 -2.80369702e-07 -9.92769740e-07]] Final stress: [ 1.44234931e-07 6.85210698e-07 -2.48536606e-06 2.42188488e-09 3.08665603e-05 3.14953530e-05] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-8.67663565e-06 8.00252776e-07 -4.72958268e-07] [ 1.07878277e-05 -8.36703071e-07 -3.83945517e-07] [-1.07878277e-05 8.36702979e-07 3.83946298e-07] [ 8.67663561e-06 -8.00253039e-07 4.72957256e-07] [-8.67663557e-06 8.00252803e-07 -4.72958300e-07] [ 1.07878278e-05 -8.36703505e-07 -3.83946019e-07] [-1.07878275e-05 8.36702797e-07 3.83946317e-07] [ 8.67663533e-06 -8.00252934e-07 4.72956769e-07] [-3.86724938e-06 -4.49509978e-06 5.98760327e-06] [ 3.47291224e-06 7.23748479e-07 -2.05288097e-06] [-2.72509939e-06 1.03973058e-06 -1.33544829e-06] [ 3.23069901e-06 -5.21315120e-06 6.67587607e-06] [-3.86724890e-06 -4.49510112e-06 5.98760315e-06] [ 3.47291131e-06 7.23749205e-07 -2.05288061e-06] [-2.72509924e-06 1.03973153e-06 -1.33544835e-06] [ 3.23069952e-06 -5.21315140e-06 6.67587586e-06] [ 3.86724871e-06 4.49510147e-06 -5.98760273e-06] [-3.47291213e-06 -7.23749227e-07 2.05288110e-06] [ 2.72509879e-06 -1.03973062e-06 1.33544820e-06] [-3.23069951e-06 5.21315264e-06 -6.67587586e-06] [ 3.86724873e-06 4.49510109e-06 -5.98760276e-06] [-3.47291235e-06 -7.23748295e-07 2.05288091e-06] [ 2.72509938e-06 -1.03973060e-06 1.33544802e-06] [-3.23069968e-06 5.21315135e-06 -6.67587587e-06] [ 3.00257437e-06 6.00145717e-07 6.87704171e-06] [ 5.67451819e-06 7.84697419e-06 9.34135916e-07] [-5.00603023e-06 7.43735495e-06 9.06101405e-07] [-3.54868450e-06 1.04905294e-06 6.59657952e-06] [ 3.00257435e-06 6.00145838e-07 6.87704170e-06] [ 5.67451706e-06 7.84697407e-06 9.34136221e-07] [-5.00603056e-06 7.43735495e-06 9.06100849e-07] [-3.54868432e-06 1.04905302e-06 6.59657906e-06] [-3.00257466e-06 -6.00145664e-07 -6.87704261e-06] [-5.67451783e-06 -7.84697417e-06 -9.34136132e-07] [ 5.00602985e-06 -7.43735453e-06 -9.06100894e-07] [ 3.54868478e-06 -1.04905317e-06 -6.59657875e-06] [-3.00257469e-06 -6.00145775e-07 -6.87704256e-06] [-5.67451767e-06 -7.84697459e-06 -9.34136345e-07] [ 5.00603048e-06 -7.43735480e-06 -9.06101099e-07] [ 3.54868510e-06 -1.04905299e-06 -6.59657873e-06] [-1.21430643e-14 -2.26763053e-14 2.08106102e-13] [-9.96053825e-14 1.38842280e-13 -6.32505008e-13] [-5.35673292e-13 3.05232402e-13 -7.10360590e-14] [-2.20575504e-13 -6.77652379e-14 6.27872754e-13] [-3.78486858e-07 6.59509364e-07 -1.17781734e-06] [ 2.28383576e-07 -8.04207654e-06 -1.07551646e-05] [-3.78486906e-07 6.59509041e-07 -1.17781727e-06] [ 2.28384428e-07 -8.04207653e-06 -1.07551646e-05] [ 3.78486861e-07 -6.59509552e-07 1.17781740e-06] [-2.28383362e-07 8.04207581e-06 1.07551645e-05] [ 3.78487569e-07 -6.59509667e-07 1.17781728e-06] [-2.28383594e-07 8.04207648e-06 1.07551643e-05] [ 3.28809540e-06 2.60966323e-06 5.45477239e-06] [-3.44097748e-06 -1.05469670e-06 5.41708702e-06] [ 3.28809684e-06 2.60966346e-06 5.45477245e-06] [-3.44097614e-06 -1.05469694e-06 5.41708738e-06] [-3.28809583e-06 -2.60966419e-06 -5.45477198e-06] [ 3.44097644e-06 1.05469649e-06 -5.41708731e-06] [-3.28809554e-06 -2.60966361e-06 -5.45477189e-06] [ 3.44097775e-06 1.05469639e-06 -5.41708734e-06] [-4.93580302e-06 2.41886033e-07 9.21735080e-07] [ 5.80212912e-06 -2.74239984e-07 1.02560730e-06] [-5.80212900e-06 2.74240798e-07 -1.02560615e-06] [ 4.93580313e-06 -2.41886892e-07 -9.21735974e-07] [-4.93580320e-06 2.41886793e-07 9.21735017e-07] [ 5.80212912e-06 -2.74240008e-07 1.02560728e-06] [-5.80212830e-06 2.74239753e-07 -1.02560625e-06] [ 4.93580297e-06 -2.41886279e-07 -9.21735645e-07]] Final stress: [ 1.43974463e-07 6.85809296e-07 -2.48538048e-06 -2.38723436e-09 3.08666800e-05 -3.15022237e-05] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 8.92177877e-06 8.25908061e-07 -5.00296097e-07] [-1.11560107e-05 -8.61964704e-07 -4.09716920e-07] [ 1.11561983e-05 8.61844297e-07 4.09971662e-07] [-8.92184659e-06 -8.26121553e-07 5.00198968e-07] [ 8.92181066e-06 8.25684024e-07 -5.00313877e-07] [-1.11562300e-05 -8.61880153e-07 -4.09769611e-07] [ 1.11560693e-05 8.61840678e-07 4.10038608e-07] [-8.92180685e-06 -8.25871213e-07 5.00205356e-07] [ 3.31358766e-06 5.46506611e-06 -6.92317837e-06] [-2.73878853e-06 -1.03086699e-06 1.30545938e-06] [ 3.50621405e-06 -7.61499680e-07 2.02852970e-06] [-3.96368177e-06 4.78342747e-06 -6.23181397e-06] [ 3.31360906e-06 5.46528388e-06 -6.92330609e-06] [-2.73881052e-06 -1.03079219e-06 1.30542280e-06] [ 3.50625716e-06 -7.61879340e-07 2.02867901e-06] [-3.96373890e-06 4.78345176e-06 -6.23183564e-06] [-3.31370502e-06 -5.46519778e-06 6.92292102e-06] [ 2.73892111e-06 1.03082854e-06 -1.30539129e-06] [-3.50601255e-06 7.61629167e-07 -2.02864336e-06] [ 3.96362608e-06 -4.78316850e-06 6.23163307e-06] [-3.31361617e-06 -5.46529574e-06 6.92294304e-06] [ 2.73882097e-06 1.03072368e-06 -1.30536543e-06] [-3.50625218e-06 7.61744678e-07 -2.02851057e-06] [ 3.96386859e-06 -4.78341025e-06 6.23172460e-06] [-3.73003715e-06 -1.02569845e-06 -6.72730175e-06] [-5.16469349e-06 -7.69600491e-06 -9.25338866e-07] [ 5.85154325e-06 -8.11605176e-06 -9.51937515e-07] [ 3.16835286e-06 -5.66653846e-07 -7.01327169e-06] [-3.72987091e-06 -1.02571009e-06 -6.72733882e-06] [-5.16509854e-06 -7.69605592e-06 -9.25310609e-07] [ 5.85138638e-06 -8.11608836e-06 -9.51853869e-07] [ 3.16844834e-06 -5.66625986e-07 -7.01321108e-06] [ 3.72997880e-06 1.02564163e-06 6.72763383e-06] [ 5.16485618e-06 7.69607057e-06 9.25300107e-07] [-5.85143850e-06 8.11623428e-06 9.51950701e-07] [-3.16831309e-06 5.66714632e-07 7.01330455e-06] [ 3.72978083e-06 1.02575633e-06 6.72750305e-06] [ 5.16476552e-06 7.69606453e-06 9.25301839e-07] [-5.85151575e-06 8.11622912e-06 9.52116524e-07] [-3.16826519e-06 5.66647991e-07 7.01323660e-06] [ 6.29004071e-11 4.84804835e-11 8.06684632e-11] [-4.26393902e-11 4.82024327e-11 1.83927941e-11] [-1.69072863e-10 7.89820574e-11 1.07839814e-10] [ 6.11016004e-11 -1.39776343e-10 -8.77281026e-11] [-3.88496686e-07 -6.27139543e-07 1.15224575e-06] [ 2.34761002e-07 8.26921740e-06 1.10134292e-05] [-3.88331370e-07 -6.27093433e-07 1.15230207e-06] [ 2.34446649e-07 8.26912165e-06 1.10133455e-05] [ 3.88353241e-07 6.27085215e-07 -1.15216683e-06] [-2.34423692e-07 -8.26921126e-06 -1.10132427e-05] [ 3.88396000e-07 6.27233300e-07 -1.15216797e-06] [-2.34802815e-07 -8.26932368e-06 -1.10132371e-05] [-3.53275070e-06 1.06286108e-06 -5.49811840e-06] [ 3.37175792e-06 -2.69841547e-06 -5.53546654e-06] [-3.53300635e-06 1.06300908e-06 -5.49794022e-06] [ 3.37177880e-06 -2.69845077e-06 -5.53529014e-06] [ 3.53299731e-06 -1.06288886e-06 5.49757653e-06] [-3.37173417e-06 2.69817879e-06 5.53524006e-06] [ 3.53276244e-06 -1.06294121e-06 5.49762869e-06] [-3.37161972e-06 2.69865857e-06 5.53552970e-06] [ 4.97148582e-06 2.42124786e-07 9.46642815e-07] [-5.97972568e-06 -2.75211275e-07 1.05266707e-06] [ 5.97967252e-06 2.75223411e-07 -1.05261081e-06] [-4.97152832e-06 -2.42108297e-07 -9.46804594e-07] [ 4.97150479e-06 2.42233972e-07 9.46713547e-07] [-5.97952507e-06 -2.75343573e-07 1.05271153e-06] [ 5.97944360e-06 2.75286461e-07 -1.05269695e-06] [-4.97146923e-06 -2.42096261e-07 -9.46778350e-07]] Final stress: [ 1.44191411e-07 6.85804305e-07 -2.48549342e-06 -2.38237562e-09 -3.08677267e-05 3.15010282e-05] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-1.08416708e-05 8.40746453e-07 -3.87990390e-07] [ 8.70911568e-06 -8.04318274e-07 -4.76766360e-07] [-8.70941296e-06 8.03741570e-07 4.76743623e-07] [ 1.08417852e-05 -8.40813313e-07 3.88268075e-07] [-1.08420306e-05 8.40585434e-07 -3.87884696e-07] [ 8.70924508e-06 -8.04526572e-07 -4.76971907e-07] [-8.70958015e-06 8.04693938e-07 4.77037155e-07] [ 1.08417841e-05 -8.40830376e-07 3.88298687e-07] [-3.47866732e-06 -7.30541650e-07 -2.04834815e-06] [ 3.87636536e-06 4.53912131e-06 6.02095180e-06] [-3.23760657e-06 5.25160110e-06 6.70965681e-06] [ 2.72786610e-06 -1.03911493e-06 -1.33032115e-06] [-3.47838751e-06 -7.30499598e-07 -2.04844999e-06] [ 3.87611066e-06 4.53892693e-06 6.02075799e-06] [-3.23786221e-06 5.25126775e-06 6.71000922e-06] [ 2.72790061e-06 -1.03927941e-06 -1.33023624e-06] [ 3.47833267e-06 7.30286368e-07 2.04851931e-06] [-3.87656164e-06 -4.53915096e-06 -6.02098610e-06] [ 3.23776490e-06 -5.25190996e-06 -6.71007830e-06] [-2.72755827e-06 1.03849386e-06 1.32978655e-06] [ 3.47882925e-06 7.30647201e-07 2.04802124e-06] [-3.87588357e-06 -4.53912229e-06 -6.02103662e-06] [ 3.23750238e-06 -5.25142995e-06 -6.70976695e-06] [-2.72792983e-06 1.03957370e-06 1.32967618e-06] [-5.70956456e-06 -7.88409993e-06 9.36172030e-07] [-3.01785331e-06 -5.95055359e-07 6.89061663e-06] [ 3.56625873e-06 -1.04491577e-06 6.60918136e-06] [ 5.03872598e-06 -7.47331490e-06 9.08235928e-07] [-5.70949406e-06 -7.88441977e-06 9.36199538e-07] [-3.01825262e-06 -5.94608157e-07 6.89083468e-06] [ 3.56636054e-06 -1.04474194e-06 6.60901846e-06] [ 5.03853533e-06 -7.47284692e-06 9.08262568e-07] [ 5.70962584e-06 7.88454235e-06 -9.35598213e-07] [ 3.01812057e-06 5.94652456e-07 -6.89076363e-06] [-3.56626220e-06 1.04469598e-06 -6.60922706e-06] [-5.03850801e-06 7.47338087e-06 -9.08236822e-07] [ 5.70872486e-06 7.88409390e-06 -9.35792434e-07] [ 3.01805493e-06 5.95191933e-07 -6.89070593e-06] [-3.56632030e-06 1.04480258e-06 -6.60936987e-06] [-5.03865325e-06 7.47381201e-06 -9.08634282e-07] [ 1.13937701e-09 4.75971901e-11 -9.37074671e-11] [-4.19884410e-10 -1.50212774e-10 2.47975831e-10] [-6.88484325e-11 2.19812948e-10 4.99529258e-10] [ 4.76093388e-11 4.73107803e-11 -4.16134682e-10] [-2.28816300e-07 8.07556867e-06 -1.07976785e-05] [ 3.80408354e-07 -6.53954612e-07 -1.17367379e-06] [-2.29200835e-07 8.07606387e-06 -1.07977132e-05] [ 3.80629236e-07 -6.53872037e-07 -1.17360649e-06] [ 2.29268421e-07 -8.07647286e-06 1.07978300e-05] [-3.80271313e-07 6.54186995e-07 1.17392478e-06] [ 2.29010421e-07 -8.07639737e-06 1.07978882e-05] [-3.80270161e-07 6.53885470e-07 1.17359583e-06] [ 3.45537640e-06 1.05274807e-06 5.43826904e-06] [-3.30061285e-06 -2.62580645e-06 5.47653810e-06] [ 3.45545343e-06 1.05237303e-06 5.43800873e-06] [-3.30133821e-06 -2.62612360e-06 5.47672171e-06] [-3.45592423e-06 -1.05259819e-06 -5.43834636e-06] [ 3.30080100e-06 2.62654278e-06 -5.47666873e-06] [-3.45536477e-06 -1.05245521e-06 -5.43856953e-06] [ 3.30101283e-06 2.62633081e-06 -5.47617620e-06] [-5.82867630e-06 2.74605149e-07 1.02968651e-06] [ 4.95002186e-06 -2.41979988e-07 9.25752228e-07] [-4.95005024e-06 2.42181077e-07 -9.25497340e-07] [ 5.82888678e-06 -2.74241545e-07 -1.02958667e-06] [-5.82885167e-06 2.74433194e-07 1.02953545e-06] [ 4.95054633e-06 -2.42198509e-07 9.25904814e-07] [-4.95043423e-06 2.41919546e-07 -9.25797202e-07] [ 5.82874866e-06 -2.74220488e-07 -1.02966189e-06]] Final stress: [ 1.44003711e-07 6.85807925e-07 -2.48539505e-06 2.38612451e-09 -3.08667603e-05 -3.15020133e-05] Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 0 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 0 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 0 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. 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Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Raw elastic constants [ASE units]: [[ 0.83895 0.62855 0.59721 0. 0. -0.00001] [ 0.62855 0.96012 0.50488 -0. 0. -0. ] [ 0.59721 0.50488 0.98077 0. -0. 0. ] [ 0. -0. 0. 0.1201 0. 0. ] [ 0. 0. -0. 0. 0.24772 -0. ] [-0.00001 -0. 0. 0. -0. 0.25188]] 95%% Error estimate [ASE units]: [[0.00032 0.00537 0.00483 0. 0.00002 0.00006] [0.00537 0.00086 0.00216 0. 0. 0.00002] [0.00483 0.00216 0.00133 0. 0. 0. ] [0. 0. 0. 0.00019 0.00001 0.00002] [0.00002 0. 0. 0.00001 0.00028 0. ] [0.00006 0.00002 0. 0.00002 0. 0.00024]] Maximum deviation from material symmetry [ASE units]: 0.000008 R E S U L T S Elastic constants [GPa]: [[134.41392 100.70456 95.68307 0.00006 0.00068 -0.00122] [100.70456 153.82876 80.89131 -0.00002 0.00001 -0.00076] [ 95.68307 80.89131 157.13605 0.0001 -0.00003 0.00011] [ 0.00006 -0.00002 0.0001 19.24145 0.00007 0.00003] [ 0.00068 0.00001 -0.00003 0.00007 39.68971 -0.00016] [ -0.00122 -0.00076 0.00011 0.00003 -0.00016 40.35552]] 95 %% Error estimate [GPa]: [[0.05204 0.86111 0.7741 0.00063 0.00338 0.0092 ] [0.86111 0.13833 0.34601 0.00011 0.00022 0.00274] [0.7741 0.34601 0.21273 0.00065 0.00013 0.00052] [0.00063 0.00011 0.00065 0.02969 0.00111 0.00254] [0.00338 0.00022 0.00013 0.00111 0.04479 0.00079] [0.0092 0.00274 0.00052 0.00254 0.00079 0.03821]] Maximum deviation from material symmetry [GPa] = 0.00122 Bulk modulus [GPa] = 111.07254 Unique elastic constants for space group 64 [GPa] ['c11', 'c12', 'c13', 'c22', 'c23', 'c33', 'c44', 'c55', 'c66'] [134.41392467993913, 100.70456408835308, 95.6830714340522, 153.82875918373452, 80.89131173025172, 157.13605397221733, 19.24144714938034, 39.68971330312698, 40.35551837036568] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.80143 Isotropic bulk modulus [GPa] = 111.09817 Isotropic shear modulus [GPa] = 29.25201