Model name? Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 Stoichiometric species (literal list of strings)? ['Fe', 'O'] Prototype label? A2B3_oP20_60_d_cd 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': 7.447400000000001e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'], 'parameter-values.source-value': [0.68665575, 0.69729033, 0.98811932, 0.87019161, 0.25225776, 0.99181161, 0.12840514, 0.37764138, 0.12705217], 'meta.uuid': 'TE_795848573835_002-and-MO_608695023236_000-1711124345-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O', 'O'] representative atom coordinates = [[0.87019161 0.25225776 0.99181161] [0. 0.98811932 0.25 ] [0.12840514 0.37764138 0.12705217]] spacegroup = 60 cell = [[7.4474, 0, 0], [0, 5.1138, 0], [0, 0, 5.193]] ========================================= 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 5 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-5.29536110e-06 -1.08125102e-05 2.24780606e-05] [ 5.86880257e-06 1.11812087e-05 2.35396069e-05] [ 5.26312091e-06 -1.10751432e-05 -2.30332296e-05] [-5.71638558e-06 1.14594070e-05 -2.36190584e-05] [ 4.97319349e-06 1.21280118e-05 -2.38435357e-05] [-5.59200654e-06 -1.13807731e-05 -2.39673266e-05] [-5.38708358e-06 1.06430832e-05 2.41120107e-05] [ 5.50090751e-06 -1.13467946e-05 2.37957230e-05] [ 8.81975246e-06 6.02132076e-06 -5.43385507e-06] [-8.92566367e-08 -2.29836296e-05 8.57089682e-08] [-3.56901004e-08 -2.31191477e-05 -6.50465421e-08] [ 9.75225659e-08 2.29279240e-05 -3.96631827e-09] [-2.66922330e-05 -2.57560037e-05 4.80323306e-05] [ 4.50105991e-05 2.49714773e-05 6.02932907e-05] [ 1.80298425e-05 -7.52636673e-06 -4.23532716e-05] [-4.47585147e-05 2.46523207e-05 -6.05839951e-05] [ 4.40460841e-05 2.47553805e-05 -5.98557489e-05] [-4.39557268e-05 -2.47387845e-05 -5.95639792e-05] [-4.43773807e-05 2.47287891e-05 6.01786872e-05] [ 4.42898136e-05 -2.47297698e-05 5.98075942e-05]] Final stress: [ 4.10405620e-04 2.64453763e-04 2.15398769e-04 -4.97348764e-08 1.32684363e-07 7.43734817e-08] Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 2.83085329e-06 3.82332329e-06 -4.58779860e-07] [-3.19401490e-06 -4.45023032e-06 -1.53836654e-06] [-2.82989594e-06 3.86177645e-06 4.62637073e-07] [ 3.18943030e-06 -4.45281570e-06 1.54344226e-06] [-2.60362985e-06 -3.82625380e-06 1.95958840e-07] [ 3.76028112e-06 4.88739844e-06 1.35403550e-06] [ 2.60348420e-06 -3.85048801e-06 -1.91267707e-07] [-3.75008942e-06 4.85670580e-06 -1.34750799e-06] [ 2.00724470e-08 1.57328354e-04 2.82406475e-09] [ 3.13837780e-08 -9.97945382e-05 3.51643438e-08] [-3.89306844e-09 -1.57414821e-04 -7.68944461e-09] [-2.36009460e-08 1.33503523e-04 -1.96775413e-08] [-3.83380102e-05 -7.84672573e-05 2.04763180e-05] [ 2.44533485e-05 4.86644527e-05 1.18417213e-05] [ 3.82991019e-05 -7.84456989e-05 -2.04674399e-05] [-2.44892555e-05 4.87650274e-05 -1.18902022e-05] [ 3.77287637e-05 7.86542105e-05 -2.00566145e-05] [-3.83295242e-05 -6.60976118e-05 -2.11142493e-05] [-3.77215480e-05 7.86176865e-05 2.00573360e-05] [ 3.83667428e-05 -6.61627421e-05 2.11223576e-05]] Final stress: [-7.96301609e-05 1.82541936e-04 -1.51665085e-05 -3.76838904e-10 -8.43729846e-08 -5.98828105e-10] Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 14 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 12 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-7.67195471e-07 2.23079654e-06 -1.19589339e-06] [-1.00589295e-07 -1.87155634e-06 -1.06844999e-06] [ 6.59828291e-07 1.40314081e-06 1.55485997e-06] [-6.33707926e-07 -1.69745035e-06 1.58358407e-06] [ 9.38289464e-08 -2.15573130e-06 1.19991159e-06] [-4.79518987e-07 9.12765480e-07 7.54925862e-07] [-7.47627087e-08 -1.27061344e-06 -1.13658938e-06] [ 9.22760139e-07 2.10561424e-06 -1.24693523e-06] [-5.94842346e-06 8.04120620e-06 2.65858927e-06] [-5.62681997e-06 -8.39571422e-06 -2.84126165e-06] [ 6.32918658e-06 -7.60282193e-06 -3.12604658e-06] [ 9.92304694e-07 1.72673957e-05 -3.28135798e-07] [ 5.42692415e-06 2.13757230e-06 1.64938897e-06] [ 7.02989017e-07 9.96699114e-06 4.19577406e-06] [ 9.85705509e-08 -9.87829976e-06 -3.71063036e-06] [ 4.55018847e-06 -1.87992073e-06 -2.12665732e-06] [-5.79091027e-06 -2.82306477e-06 -1.29775856e-06] [-9.41323717e-06 -9.08916833e-06 -1.02652581e-05] [-4.49111054e-09 9.68167009e-06 3.55148063e-06] [ 9.06307553e-06 -7.08281133e-06 1.11951019e-05]] Final stress: [ 1.04840069e-04 1.00637559e-04 2.42990829e-04 1.21276339e-04 7.66549130e-08 -4.41959683e-08] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 4.80666677e-07 9.55721522e-07 -9.21714128e-07] [ 1.01589157e-06 -1.53291558e-06 -1.87112521e-06] [ 9.74479049e-07 1.78133819e-06 1.36528392e-06] [ 1.28089460e-07 -1.82278851e-06 1.10289214e-06] [-1.33769711e-07 -9.76714667e-07 5.71155187e-07] [-7.13395632e-07 2.01433886e-06 1.10230690e-06] [-8.14010691e-07 -1.65294063e-06 -1.21444103e-06] [-4.64255595e-07 7.00495609e-07 -3.22564638e-07] [ 5.01414161e-06 9.79015241e-06 -2.23751603e-06] [ 6.07567701e-06 -6.68867328e-06 3.35089034e-06] [-4.46102340e-06 -1.08054434e-05 1.96279254e-06] [-1.18054144e-06 1.63296465e-05 -1.61766802e-07] [-1.54406040e-06 -9.70097176e-06 4.66222216e-06] [-7.19670732e-06 -4.20434502e-06 -8.03898455e-07] [-4.18743209e-06 1.52691119e-06 -1.77060350e-06] [ 5.24334838e-07 9.70330126e-06 -3.28147927e-06] [ 3.25634250e-06 1.00236456e-05 -5.84316571e-06] [-7.05537142e-06 -5.80926738e-06 -9.10005491e-06] [ 1.54904518e-06 -5.14777336e-07 3.40508960e-06] [ 8.73189981e-06 -9.11671356e-06 1.00056969e-05]] Final stress: [ 1.04834981e-04 1.00645628e-04 2.42980573e-04 -1.21278950e-04 2.76852630e-08 1.19918938e-08] Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 13 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 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 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 stopped after hitting the maximum of 200 steps. Final forces: [[-2.98943625e-06 -8.53574374e-06 -1.84421675e-05] [ 2.98943882e-06 8.53574249e-06 -1.84421736e-05] [-2.36282750e-05 2.31546972e-05 9.53311237e-06] [ 2.36282701e-05 -2.31546948e-05 9.53311130e-06] [ 2.98943396e-06 8.53574095e-06 1.84421677e-05] [-2.98943486e-06 -8.53573990e-06 1.84421680e-05] [ 2.36282738e-05 -2.31546957e-05 -9.53311176e-06] [-2.36282760e-05 2.31547002e-05 -9.53310857e-06] [ 1.16557418e-05 1.39771615e-05 -2.54758722e-05] [-1.16557592e-05 -1.39771198e-05 -2.54758856e-05] [-1.16557422e-05 -1.39771555e-05 2.54758725e-05] [ 1.16557264e-05 1.39771896e-05 2.54758606e-05] [ 1.91915481e-05 8.61027503e-06 1.53978103e-05] [-1.91915632e-05 -8.61027635e-06 1.53978023e-05] [-7.21367378e-06 -4.65976316e-06 -5.79870264e-06] [ 7.21370807e-06 4.65972132e-06 -5.79868307e-06] [-1.91915027e-05 -8.61027565e-06 -1.53978382e-05] [ 1.91914972e-05 8.61026968e-06 -1.53978489e-05] [ 7.21362416e-06 4.65975880e-06 5.79873472e-06] [-7.21359909e-06 -4.65979225e-06 5.79875227e-06]] Final stress: [-1.40616589e-04 -9.73159703e-05 -8.44656945e-05 3.70129508e-14 -1.85530714e-14 1.08682740e-04] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 2.43043887e-05 2.42929221e-05 -9.87012859e-06] [-2.43043900e-05 -2.42929370e-05 -9.87012252e-06] [ 2.82622722e-06 -9.33794671e-06 1.90694312e-05] [-2.82621625e-06 9.33795075e-06 1.90694328e-05] [-2.43044103e-05 -2.42929344e-05 9.87012878e-06] [ 2.43044049e-05 2.42929340e-05 9.87013373e-06] [-2.82623922e-06 9.33795119e-06 -1.90694228e-05] [ 2.82622327e-06 -9.33794100e-06 -1.90694378e-05] [-1.18818706e-05 1.42891554e-05 2.60052221e-05] [ 1.18818631e-05 -1.42891669e-05 2.60052204e-05] [ 1.18818192e-05 -1.42892562e-05 -2.60051902e-05] [-1.18818617e-05 1.42891698e-05 -2.60052220e-05] [ 7.31203250e-06 -4.96281102e-06 5.40627563e-06] [-7.31193301e-06 4.96281634e-06 5.40634239e-06] [-1.96892812e-05 8.98055239e-06 -1.53978980e-05] [ 1.96891906e-05 -8.98055323e-06 -1.53979657e-05] [-7.31183021e-06 4.96291517e-06 -5.40641864e-06] [ 7.31200285e-06 -4.96282146e-06 -5.40631006e-06] [ 1.96891343e-05 -8.98055334e-06 1.53980002e-05] [-1.96892541e-05 8.98055403e-06 1.53979289e-05]] Final stress: [-1.40638114e-04 -9.72944664e-05 -8.44571213e-05 -2.47111551e-13 -2.72405886e-13 -1.08671829e-04] Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 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 11 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 1.70161489e-07 1.17420864e-06 -3.74415996e-08] [ 3.68167001e-07 1.64719784e-08 5.80512005e-07] [-7.92730239e-08 5.18476241e-08 -3.52261819e-07] [-2.24657480e-07 5.41801546e-07 -6.76100744e-07] [ 7.23354108e-08 -4.20791193e-07 -4.26395501e-07] [-1.84270118e-07 2.05996426e-07 -4.66451220e-07] [-1.14017568e-07 2.71796121e-07 8.00648793e-07] [ 1.73627223e-07 -3.14677219e-07 6.84883205e-07] [ 4.71587714e-07 1.02355235e-06 -5.95065497e-07] [-4.76055252e-06 -9.06415685e-06 -3.44841139e-06] [-7.21204555e-07 -8.11828968e-07 6.95368702e-07] [ 3.53514825e-07 4.55839436e-06 5.79739308e-07] [-7.75504477e-07 -1.06646038e-06 5.41418405e-07] [ 4.30594815e-06 9.70275592e-06 2.82039092e-06] [-7.28591457e-09 1.62371273e-07 -1.94838839e-07] [ 8.96339661e-07 -8.10240376e-07 1.84306696e-07] [-7.82965764e-08 5.63367711e-07 -2.63395671e-07] [-3.52632991e-06 -3.08947851e-06 -2.22450477e-06] [ 9.94507591e-07 -9.80642574e-07 -2.46885688e-07] [ 2.66520308e-06 -1.71428788e-06 2.04448470e-06]] Final stress: [7.21999786e-05 4.17984308e-05 3.09701250e-05 2.47705529e-08 2.97983647e-08 6.80658635e-05] Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-1.85749223e-06 1.80734255e-05 -1.04756330e-05] [ 1.85763758e-06 -1.80732914e-05 -1.04758346e-05] [ 1.22287993e-05 1.59184292e-06 1.98432015e-05] [-1.22286895e-05 -1.59191820e-06 1.98430792e-05] [ 1.85749927e-06 -1.80734401e-05 1.04759246e-05] [-1.85760430e-06 1.80735957e-05 1.04758646e-05] [-1.22287160e-05 -1.59180317e-06 -1.98430968e-05] [ 1.22288282e-05 1.59201395e-06 -1.98431644e-05] [-8.48924823e-06 5.63868129e-06 1.63149561e-05] [ 8.48908116e-06 -5.63918536e-06 1.63148198e-05] [ 8.48922272e-06 -5.63867775e-06 -1.63150018e-05] [-8.48766589e-06 5.63532657e-06 -1.63139426e-05] [ 5.80527773e-06 -4.50982026e-06 -2.04940843e-06] [-5.80515281e-06 4.51019431e-06 -2.04928821e-06] [-1.15328781e-05 1.85478509e-06 -8.80771585e-07] [ 1.15328124e-05 -1.85482953e-06 -8.80561693e-07] [-5.80667673e-06 4.50978384e-06 2.05019658e-06] [ 5.80645599e-06 -4.51010077e-06 2.05018242e-06] [ 1.15341866e-05 -1.85480018e-06 8.79737003e-07] [-1.15356771e-05 1.85821762e-06 8.78741138e-07]] Final stress: [ 7.23473500e-05 4.22637681e-05 3.14367345e-05 1.22958052e-11 -3.72259815e-12 -6.79338413e-05] Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 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 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 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 145 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-2.16276710e-07 3.13758193e-08 -1.52948872e-06] [ 7.64914902e-07 -4.06748508e-07 -9.40298400e-07] [-4.44799040e-07 2.05302850e-07 1.40572474e-07] [ 2.94544462e-07 8.37750874e-07 -2.04156732e-07] [ 6.78067384e-07 -1.88106265e-07 1.45049221e-06] [-8.18971365e-07 6.85205631e-07 1.28167187e-06] [ 2.63527109e-07 7.60687978e-07 7.23528031e-09] [-4.23078138e-07 -1.01553432e-06 -1.25136623e-07] [-9.95200253e-06 1.97823106e-05 4.75509823e-06] [ 1.48712987e-05 -3.16553510e-05 7.79920859e-06] [ 6.47350782e-06 -1.43964894e-05 -2.59456662e-06] [-1.12093529e-05 1.87678484e-05 -5.50691505e-06] [-9.89723026e-07 -1.55827516e-07 -3.03938744e-07] [ 2.20425534e-06 7.95011944e-07 7.15709513e-07] [ 8.85015844e-06 -2.01595067e-05 -7.42635164e-06] [-1.47944268e-05 3.11482049e-05 -1.12860849e-05] [ 1.75750809e-06 6.71311811e-07 -4.07434248e-07] [ 1.78072054e-06 1.86581775e-06 2.03791923e-06] [-6.30026748e-06 1.32901185e-05 5.94426997e-06] [ 7.21039520e-06 -2.08633834e-05 6.19219431e-06]] Final stress: [ 3.53178684e-05 3.25059819e-05 8.65995012e-05 -5.42872780e-08 1.49611153e-08 -6.83513125e-05] Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 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 14 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 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 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 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 9 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 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 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 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. 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 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 52 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 2.99616889e-06 2.52196990e-06 5.83707102e-07] [-2.99616481e-06 -2.52197076e-06 5.83698991e-07] [ 6.73132637e-06 4.34525503e-06 9.93371985e-06] [-6.73132585e-06 -4.34525557e-06 9.93371818e-06] [-2.99616889e-06 -2.52197124e-06 -5.83697448e-07] [ 2.99617062e-06 2.52196928e-06 -5.83701948e-07] [-6.73132385e-06 -4.34525692e-06 -9.93371862e-06] [ 6.73132370e-06 4.34525717e-06 -9.93371997e-06] [-3.65905440e-07 -1.16767197e-06 3.62176857e-06] [ 3.65912204e-07 1.16768790e-06 3.62177430e-06] [ 3.65916907e-07 1.16769503e-06 -3.62177523e-06] [-3.65906282e-07 -1.16767859e-06 -3.62177183e-06] [ 1.03253319e-05 2.72858514e-06 6.32440900e-06] [-1.03253757e-05 -2.72860090e-06 6.32437931e-06] [-5.00428978e-06 -1.82269315e-06 -8.63788750e-06] [ 5.00432165e-06 1.82269511e-06 -8.63786308e-06] [-1.03253838e-05 -2.72860838e-06 -6.32438230e-06] [ 1.03253473e-05 2.72858564e-06 -6.32439665e-06] [ 5.00432540e-06 1.82269721e-06 8.63786102e-06] [-5.00430059e-06 -1.82268994e-06 8.63787824e-06]] Final stress: [-9.43865455e-06 -1.19245259e-05 -1.33354592e-05 1.53251995e-14 -6.31914672e-14 -8.51162864e-05] Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 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 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 8 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 5 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 9 steps. Minimization converged after 9 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 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 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 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 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 7 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 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 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 6 steps. Minimization converged after 6 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 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 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 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 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 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 6 steps. Minimization converged after 6 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 5 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 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 4 steps. Minimization converged after 6 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 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 7 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 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 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 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 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 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 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 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 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 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 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 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 2 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 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 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 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 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 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 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 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 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 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 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 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 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 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 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 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 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 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 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 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 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 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 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 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 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 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 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 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 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 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 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 5 steps. Minimization converged after 5 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]: [[ 2.09089 1.37937 1.1428 0. -0. 0. ] [ 1.37937 3.27655 1.12526 -0. 0. 0. ] [ 1.1428 1.12526 2.5642 -0. -0. -0. ] [ 0. -0. -0. 0.60569 0. 0. ] [-0. 0. -0. 0. 0.84922 -0. ] [ 0. 0. -0. 0. -0. 0.87562]] 95%% Error estimate [ASE units]: [[0.00126 0.00245 0.0011 0. 0. 0.00002] [0.00245 0.00135 0.00063 0.00001 0. 0. ] [0.0011 0.00063 0.00087 0. 0. 0.00001] [0. 0.00001 0. 0.00011 0. 0. ] [0. 0. 0. 0. 0.00003 0. ] [0.00002 0. 0.00001 0. 0. 0.00058]] Maximum deviation from material symmetry [ASE units]: 0.000002 R E S U L T S Elastic constants [GPa]: [[334.99794 220.99955 183.09617 0.00001 -0.00035 0.0001 ] [220.99955 524.9613 180.28707 -0.00001 0.00001 0.00003] [183.09617 180.28707 410.83012 -0.00001 -0.00002 -0. ] [ 0.00001 -0.00001 -0.00001 97.04164 0. 0.00039] [ -0.00035 0.00001 -0.00002 0. 136.06073 -0. ] [ 0.0001 0.00003 -0. 0.00039 -0. 140.28999]] 95 %% Error estimate [GPa]: [[0.20252 0.39291 0.17666 0.00021 0.00035 0.0025 ] [0.39291 0.21653 0.10073 0.00089 0.00007 0.00037] [0.17666 0.10073 0.13865 0.00016 0.00028 0.00161] [0.00021 0.00089 0.00016 0.01826 0.00011 0.00044] [0.00035 0.00007 0.00028 0.00011 0.00406 0.00051] [0.0025 0.00037 0.00161 0.00044 0.00051 0.09299]] Maximum deviation from material symmetry [GPa] = 0.00039 Bulk modulus [GPa] = 261.68181 Unique elastic constants for space group 60 [GPa] ['c11', 'c12', 'c13', 'c22', 'c23', 'c33', 'c44', 'c55', 'c66'] [334.99793636818254, 220.99954860981748, 183.09617195028724, 524.9612982037718, 180.2870694963398, 410.83011557312443, 97.0416354464783, 136.06072631391055, 140.28999071571312] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.55259 Isotropic bulk modulus [GPa] = 268.22690 Isotropic shear modulus [GPa] = 117.11595