!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_000 Supported species : Al N Ti random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.046999931335449 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -6.323164066346066e-01 -6.323164066182396e-01 1.63670e-11 9.14476e-11 2 -9.461336504105974e-01 -9.461336504170311e-01 6.43374e-12 1.58688e-10 3 -1.282704257813520e+00 -1.282704257818131e+00 4.61164e-12 7.40470e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 4.487028714736670e-01 4.487028715064943e-01 3.28274e-11 2.28297e-10 2 1.026810687495849e+00 1.026810687488888e+00 6.96110e-12 2.25888e-10 3 -9.936656777647120e-01 -9.936656778452443e-01 8.05322e-11 6.94040e-09 * ----------------------------------------------------------------------------------------------------- 3 Al 1 5.973852508540678e-01 5.973852508310838e-01 2.29839e-11 7.50700e-11 2 -9.735873022892332e-01 -9.735873022660545e-01 2.31787e-11 3.36672e-10 3 1.210733544031018e+00 1.210733544165025e+00 1.34007e-10 2.77116e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -7.850070689375989e-01 -7.850070689458950e-01 8.29614e-12 6.53261e-11 2 1.497379284698658e+00 1.497379284706884e+00 8.22586e-12 3.62884e-09 * 3 1.248659303125757e+00 1.248659303137096e+00 1.13385e-11 1.26816e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.479895796756310e-02 3.479895800683749e-02 3.92744e-11 1.98229e-10 2 -3.573224731217169e-01 -3.573224731308119e-01 9.09500e-12 1.77669e-10 3 -5.523323202834622e-01 -5.523323203397297e-01 5.62674e-11 5.78287e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 2.805339637599749e-01 2.805339637523639e-01 7.61102e-12 8.46551e-10 2 5.483951982243571e-01 5.483951982228658e-01 1.49136e-12 1.15604e-10 3 -3.282191125372530e-01 -3.282191125158794e-01 2.13736e-11 9.60787e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.186841198310420e+00 1.186841198295367e+00 1.50531e-11 1.70719e-11 2 -2.477384542793968e+00 -2.477384542814771e+00 2.08029e-11 1.69480e-10 3 -1.986624067005753e+00 -1.986624066997865e+00 7.88791e-12 3.98790e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.348154844790248e+00 -2.348154844788467e+00 1.78124e-12 5.79545e-11 2 -1.385037727170021e-01 -1.385037725769870e-01 1.40015e-10 1.82822e-10 3 -1.200873568130572e+00 -1.200873568143511e+00 1.29388e-11 1.92928e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -5.059381842047463e-01 -5.059381842050357e-01 2.89324e-13 1.00462e-10 2 -8.419686840483702e-01 -8.419686840471541e-01 1.21614e-12 1.39382e-10 3 -6.974706633029640e-01 -6.974706633167578e-01 1.37937e-11 1.65100e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -3.872325446532651e-01 -3.872325446465801e-01 6.68499e-12 1.41147e-10 2 1.215476830859780e+00 1.215476830861119e+00 1.33960e-12 6.66756e-12 3 -1.374008836502296e+00 -1.374008836504805e+00 2.50866e-12 2.16641e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -6.471483717562414e-01 -6.471483717369901e-01 1.92513e-11 5.46707e-10 2 -1.888180119561798e+00 -1.888180119485768e+00 7.60296e-11 1.11743e-09 3 8.522998586934230e-01 8.522998587114177e-01 1.79947e-11 2.10363e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -5.953827045216223e-01 -5.953827045764415e-01 5.48191e-11 1.21347e-09 2 7.199650455999913e-01 7.199650456133851e-01 1.33938e-11 5.74347e-10 3 5.931806849105721e-01 5.931806849210176e-01 1.04455e-11 1.80602e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -7.504019847092138e-01 -7.504019848692691e-01 1.60055e-10 3.05082e-10 2 -2.046491580268890e+00 -2.046491580222143e+00 4.67471e-11 3.88598e-10 3 -3.401590813067075e+00 -3.401590813204857e+00 1.37782e-10 9.49858e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 6.425392958626289e-01 6.425392958757650e-01 1.31360e-11 6.53033e-11 2 6.546108140115779e-01 6.546108140209670e-01 9.38905e-12 1.07030e-10 3 -4.977231395481981e-01 -4.977231395456444e-01 2.55374e-12 6.06493e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 3.269764717746370e+00 3.269764717884342e+00 1.37972e-10 1.70119e-10 2 -3.153516908125596e-01 -3.153516908428137e-01 3.02541e-11 2.10835e-10 3 1.120393926141716e+00 1.120393926274575e+00 1.32859e-10 2.61039e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 2.346176658779522e-01 2.346176658892373e-01 1.12852e-11 3.91269e-09 * 2 3.203091006657325e+00 3.203091006670176e+00 1.28515e-11 3.38336e-10 3 1.502409263680767e+00 1.502409263662891e+00 1.78764e-11 3.65610e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -6.047579656592511e-01 -6.047579657186588e-01 5.94077e-11 5.92198e-10 2 -3.959412202453513e-01 -3.959412202432314e-01 2.11986e-12 1.41862e-10 3 -5.001655373784977e-01 -5.001655373526493e-01 2.58483e-11 1.07782e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 5.283480609938468e-01 5.283480609578743e-01 3.59724e-11 1.30207e-10 2 9.971428342791764e-01 9.971428342719629e-01 7.21345e-12 2.04351e-10 3 -3.086553704015249e-01 -3.086553703902484e-01 1.12765e-11 1.39272e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 7.008220054026215e-01 7.008220054026822e-01 6.07292e-14 3.15759e-09 * 2 -3.835526890987982e-01 -3.835526890974145e-01 1.38367e-12 4.95848e-11 3 6.295413737278488e-01 6.295413737259010e-01 1.94778e-12 3.44368e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -2.287155548126257e-02 -2.287155549128458e-02 1.00220e-11 5.74938e-11 2 6.740371927299846e-01 6.740371927308867e-01 9.02056e-13 1.00644e-09 3 1.123602089134866e-01 1.123602089284637e-01 1.49770e-11 2.76032e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.642339221788545e+00 -1.642339221798068e+00 9.52305e-12 2.43372e-10 2 -1.201279283550088e+00 -1.201279283530506e+00 1.95819e-11 1.67871e-09 3 8.111927647942003e-01 8.111927648222986e-01 2.80983e-11 4.49742e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.139286894915990e+00 2.139286894916571e+00 5.80869e-13 1.89587e-10 2 2.045107345915293e+00 2.045107345881058e+00 3.42344e-11 1.43959e-09 3 2.225435710735630e+00 2.225435710688353e+00 4.72764e-11 1.76800e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 2.907429821808377e-02 2.907429821913242e-02 1.04864e-12 1.00330e-09 2 1.611910061245974e-01 1.611910061249431e-01 3.45696e-13 1.39386e-09 3 1.868647073138320e-01 1.868647072710776e-01 4.27544e-11 9.36781e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.226654988560362e-01 -2.226654988566493e-01 6.13148e-13 5.01843e-12 2 -1.535386648619244e-01 -1.535386648715083e-01 9.58389e-12 1.25455e-09 3 4.062491732309137e-01 4.062491732417648e-01 1.08512e-11 6.87542e-11 ----------------------------------------------------------------------------------------------------- 25 Al 1 -9.165902247735520e-01 -9.165902248016550e-01 2.81030e-11 8.00734e-11 2 -8.229554091349804e-01 -8.229554091670557e-01 3.20752e-11 2.60378e-09 * 3 -4.805031858281943e-01 -4.805031858050531e-01 2.31412e-11 9.63806e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.545559488607571e-01 -6.545559488351826e-01 2.55744e-11 1.71266e-09 2 1.840113156163278e+00 1.840113156306383e+00 1.43105e-10 5.21954e-10 3 -1.423019163396434e+00 -1.423019163432268e+00 3.58344e-11 1.30236e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 9.018670363087424e-01 9.018670363842451e-01 7.55027e-11 2.29644e-10 2 -2.988671098057625e+00 -2.988671098086185e+00 2.85598e-11 7.50173e-11 3 1.367069362004171e+00 1.367069362001229e+00 2.94187e-12 7.39047e-11 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.726643981502102e+00 -1.726643981506524e+00 4.42246e-12 1.49907e-11 2 1.480068982469648e+00 1.480068982514718e+00 4.50693e-11 7.04512e-11 3 4.205374720709434e-01 4.205374720821172e-01 1.11738e-11 2.73288e-09 * ----------------------------------------------------------------------------------------------------- 29 Al 1 -7.259663599656200e-01 -7.259663600006121e-01 3.49921e-11 5.92708e-10 2 -1.157539462385789e+00 -1.157539462414533e+00 2.87439e-11 6.95835e-11 3 6.041115829585000e-01 6.041115829508400e-01 7.65998e-12 9.67364e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 6.556465821441290e-01 6.556465821736494e-01 2.95204e-11 1.77305e-10 2 7.933887708162723e-01 7.933887708157852e-01 4.87166e-13 2.49314e-10 3 -7.503942249228572e-01 -7.503942249175447e-01 5.31253e-12 4.26199e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 7.962809564802610e-01 7.962809564879563e-01 7.69529e-12 6.75632e-11 2 -1.071761133811387e+00 -1.071761133785276e+00 2.61109e-11 1.74998e-10 3 1.112860162341031e+00 1.112860162296464e+00 4.45675e-11 4.11659e-09 * ----------------------------------------------------------------------------------------------------- 32 Al 1 7.214631107783501e-01 7.214631107481279e-01 3.02223e-11 2.37406e-10 2 1.303384621124291e+00 1.303384621158757e+00 3.44667e-11 4.08697e-09 * 3 1.374050839209502e+00 1.374050839210414e+00 9.12603e-13 9.19077e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 1.12861e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = N | a0 = 8.375 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -3.166586750843466e-01 -3.166586750826024e-01 1.74427e-12 3.88886e-11 2 -2.370384763542332e-01 -2.370384763445043e-01 9.72894e-12 3.91069e-11 3 -3.701381221225335e-01 -3.701381221186966e-01 3.83693e-12 8.38912e-12 ----------------------------------------------------------------------------------------------------- 2 N 1 9.528153487950612e-02 9.528153491872607e-02 3.92199e-11 4.86287e-10 2 -6.073484969751543e-01 -6.073484969848969e-01 9.74265e-12 5.48659e-11 3 -3.653866519743092e+00 -3.653866519737584e+00 5.50759e-12 4.07652e-11 ----------------------------------------------------------------------------------------------------- 3 N 1 -4.359181239213712e-01 -4.359181239216882e-01 3.16969e-13 4.13192e-11 2 -3.453516211314741e+00 -3.453516211317072e+00 2.33102e-12 6.22262e-11 3 -6.671680412058110e-01 -6.671680411903078e-01 1.55032e-11 2.96719e-10 ----------------------------------------------------------------------------------------------------- 4 N 1 -3.484471669698067e+00 -3.484471669709773e+00 1.17057e-11 6.97339e-10 2 4.197991375641246e-01 4.197991375536611e-01 1.04635e-11 5.63690e-11 3 -5.036027586163236e-01 -5.036027586167263e-01 4.02678e-13 8.84137e-12 ----------------------------------------------------------------------------------------------------- 5 N 1 -1.174242064665981e+00 -1.174242064673372e+00 7.39098e-12 1.24460e-10 2 -1.461771056957850e+00 -1.461771056961392e+00 3.54250e-12 1.58571e-11 3 -1.463710523620855e+00 -1.463710523629302e+00 8.44724e-12 4.47328e-10 ----------------------------------------------------------------------------------------------------- 6 N 1 1.691348796453741e+00 1.691348796452057e+00 1.68332e-12 9.24267e-11 2 -9.278622965543480e-01 -9.278622965589941e-01 4.64606e-12 2.46466e-09 * 3 -2.357956239303488e+00 -2.357956239306658e+00 3.16946e-12 1.44569e-10 ----------------------------------------------------------------------------------------------------- 7 N 1 1.571160261711655e-01 1.571160261712656e-01 1.00142e-13 4.04556e-11 2 3.336484780016180e-01 3.336484779995759e-01 2.04203e-12 1.45380e-09 * 3 -2.251585647976575e+00 -2.251585647977624e+00 1.04849e-12 1.21746e-10 ----------------------------------------------------------------------------------------------------- 8 N 1 2.146033902154004e+00 2.146033902118571e+00 3.54325e-11 3.27303e-11 2 -4.229862370008598e+00 -4.229862370012681e+00 4.08296e-12 3.82983e-11 3 2.544176697052284e+00 2.544176697034289e+00 1.79949e-11 9.44711e-11 ----------------------------------------------------------------------------------------------------- 9 N 1 -7.826309841950132e-01 -7.826309841851270e-01 9.88620e-12 1.41865e-10 2 -8.886489531605235e-01 -8.886489531538723e-01 6.65124e-12 1.14196e-10 3 -1.312240535147373e+00 -1.312240535142295e+00 5.07860e-12 1.97233e-11 ----------------------------------------------------------------------------------------------------- 10 N 1 -2.105837113307273e+00 -2.105837113282053e+00 2.52198e-11 1.04809e-10 2 1.097966853760834e+00 1.097966853758890e+00 1.94378e-12 4.19820e-11 3 -8.309702871669986e-01 -8.309702871800653e-01 1.30667e-11 4.21080e-11 ----------------------------------------------------------------------------------------------------- 11 N 1 6.929439791936147e-01 6.929439791713968e-01 2.22179e-11 2.34691e-10 2 1.905426168838322e+00 1.905426168896200e+00 5.78773e-11 9.14557e-11 3 4.227280299909732e-01 4.227280299148219e-01 7.61513e-11 4.83021e-10 ----------------------------------------------------------------------------------------------------- 12 N 1 -9.223026710236567e-01 -9.223026709840183e-01 3.96384e-11 1.58504e-10 2 1.701213011862002e+00 1.701213011857505e+00 4.49685e-12 4.47077e-10 3 -7.481295469080599e-01 -7.481295468865430e-01 2.15169e-11 1.01977e-10 ----------------------------------------------------------------------------------------------------- 13 N 1 3.891098823665671e+00 3.891098823665047e+00 6.23945e-13 2.92000e-09 * 2 -1.956796709501615e+00 -1.956796709484819e+00 1.67961e-11 2.32073e-10 3 -5.407835293114749e-01 -5.407835293068078e-01 4.66704e-12 1.00786e-10 ----------------------------------------------------------------------------------------------------- 14 N 1 1.857474791638474e+00 1.857474791639771e+00 1.29696e-12 2.77241e-10 2 9.563977281260898e-01 9.563977281254930e-01 5.96856e-13 2.59513e-10 3 -1.093182096271088e+00 -1.093182096275996e+00 4.90763e-12 2.55400e-10 ----------------------------------------------------------------------------------------------------- 15 N 1 -6.499714164879766e-01 -6.499714164529722e-01 3.50044e-11 4.08614e-11 2 3.068697905840343e+00 3.068697905769656e+00 7.06879e-11 1.13953e-11 3 -4.003070213475826e+00 -4.003070213464859e+00 1.09663e-11 9.21227e-10 * ----------------------------------------------------------------------------------------------------- 16 N 1 1.763210507670592e+00 1.763210507689419e+00 1.88276e-11 3.37309e-10 2 -1.785422732946864e+00 -1.785422732915379e+00 3.14853e-11 9.78952e-11 3 3.664530662257323e-01 3.664530661754322e-01 5.03001e-11 1.92987e-10 ----------------------------------------------------------------------------------------------------- 17 N 1 -1.165393474120829e+00 -1.165393474122182e+00 1.35314e-12 1.07652e-11 2 -2.367872106737704e+00 -2.367872106742479e+00 4.77485e-12 3.02545e-11 3 3.069995599662512e-02 3.069995600119950e-02 4.57439e-12 6.35556e-11 ----------------------------------------------------------------------------------------------------- 18 N 1 1.421704362476188e+00 1.421704362476282e+00 9.41469e-14 8.07738e-11 2 4.141721878980532e+00 4.141721878982563e+00 2.03038e-12 1.32276e-10 3 9.857112772443715e-01 9.857112772702734e-01 2.59019e-11 3.50852e-10 ----------------------------------------------------------------------------------------------------- 19 N 1 2.080881777429237e+00 2.080881777413750e+00 1.54876e-11 6.66791e-11 2 -8.728404326461973e-01 -8.728404326463322e-01 1.34892e-13 2.64471e-10 3 3.591485435883314e-01 3.591485435893944e-01 1.06304e-12 1.52520e-10 ----------------------------------------------------------------------------------------------------- 20 N 1 -1.565771938341061e+00 -1.565771938341965e+00 9.03722e-13 5.14169e-11 2 2.138051372416467e+00 2.138051372410789e+00 5.67857e-12 3.56888e-11 3 1.822172254568484e+00 1.822172254584365e+00 1.58811e-11 1.67780e-10 ----------------------------------------------------------------------------------------------------- 21 N 1 -5.297944328479085e-01 -5.297944328505597e-01 2.65121e-12 5.71239e-11 2 -2.318938342764758e+00 -2.318938342807386e+00 4.26281e-11 1.95020e-10 3 -5.757394485294459e-02 -5.757394484807811e-02 4.86648e-12 3.47895e-10 ----------------------------------------------------------------------------------------------------- 22 N 1 8.445053993058750e-01 8.445053993237573e-01 1.78824e-11 4.77359e-11 2 5.884011031614041e-01 5.884011031563949e-01 5.00922e-12 1.70449e-11 3 1.334686589248153e+00 1.334686589244151e+00 4.00147e-12 1.10526e-10 ----------------------------------------------------------------------------------------------------- 23 N 1 1.278404331024041e+00 1.278404331021913e+00 2.12808e-12 2.01861e-11 2 -1.158965711550938e+00 -1.158965711551411e+00 4.72955e-13 1.41719e-10 3 5.677033508387677e-01 5.677033508455778e-01 6.81011e-12 4.61425e-10 ----------------------------------------------------------------------------------------------------- 24 N 1 -1.801778513364843e+00 -1.801778513346905e+00 1.79383e-11 1.11151e-10 2 -9.009005912658420e-01 -9.009005912782646e-01 1.24226e-11 3.39731e-10 3 8.438150669566326e-01 8.438150669799306e-01 2.32980e-11 1.68255e-09 * ----------------------------------------------------------------------------------------------------- 25 N 1 -1.944329984103600e+00 -1.944329984100359e+00 3.24096e-12 8.56879e-11 2 -9.384087274863110e-01 -9.384087274716231e-01 1.46879e-11 2.53507e-10 3 1.807154585923652e+00 1.807154585931457e+00 7.80576e-12 1.07303e-10 ----------------------------------------------------------------------------------------------------- 26 N 1 5.328702066611475e-01 5.328702066646960e-01 3.54849e-12 1.26836e-10 2 1.284913214301689e+00 1.284913214282190e+00 1.94995e-11 3.39631e-09 * 3 2.236870832991879e+00 2.236870832993611e+00 1.73195e-12 7.62745e-11 ----------------------------------------------------------------------------------------------------- 27 N 1 -1.213018121181382e+00 -1.213018121164029e+00 1.73535e-11 7.00098e-11 2 -2.835526243552069e+00 -2.835526243551450e+00 6.19060e-13 3.35421e-11 3 2.195159163308553e+00 2.195159163309103e+00 5.49782e-13 7.06784e-10 ----------------------------------------------------------------------------------------------------- 28 N 1 -1.711237068559356e+00 -1.711237068568457e+00 9.10183e-12 5.70897e-11 2 1.292514238228162e+00 1.292514238234660e+00 6.49791e-12 2.04218e-10 3 4.110110807133852e-01 4.110110807144981e-01 1.11289e-12 5.16280e-11 ----------------------------------------------------------------------------------------------------- 29 N 1 -1.560280742083789e-01 -1.560280741546463e-01 5.37327e-11 6.70142e-10 2 3.765562138750579e+00 3.765562138794275e+00 4.36962e-11 1.38850e-10 3 1.268609119071999e+00 1.268609119110730e+00 3.87308e-11 3.03531e-10 ----------------------------------------------------------------------------------------------------- 30 N 1 1.185321094134902e+00 1.185321094141035e+00 6.13309e-12 1.39658e-09 * 2 2.699524429453337e+00 2.699524429456194e+00 2.85771e-12 7.97158e-11 3 7.149603836911111e-01 7.149603836705110e-01 2.06002e-11 6.69024e-11 ----------------------------------------------------------------------------------------------------- 31 N 1 1.041428305840169e+00 1.041428305833114e+00 7.05591e-12 3.89095e-11 2 -1.862925982286938e+00 -1.862925982290572e+00 3.63443e-12 4.16167e-11 3 8.576486505107542e-01 8.576486505131030e-01 2.34879e-12 5.23859e-12 ----------------------------------------------------------------------------------------------------- 32 N 1 -7.202395135872777e-01 -7.202395135705950e-01 1.66827e-11 6.38313e-10 2 3.410807782779178e+00 3.410807782784882e+00 5.70433e-12 9.24145e-11 3 1.085269357800758e+00 1.085269357786196e+00 1.45615e-11 2.63831e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 2, direction = 1: |F_model - F_numer| error = ----------------------- = 4.11622e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ti | a0 = 4.1226959228515625 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 2.117822575244526e-01 2.117822575318829e-01 7.43033e-12 1.90731e-11 2 8.980091328883379e-02 8.980091327571374e-02 1.31200e-11 9.97637e-11 3 2.880259119301142e-01 2.880259119294114e-01 7.02827e-13 9.13652e-12 ----------------------------------------------------------------------------------------------------- 2 Ti 1 9.688690884938209e-02 9.688690881576743e-02 3.36147e-11 4.15817e-10 2 -4.172071937359671e-01 -4.172071937224403e-01 1.35268e-11 1.26620e-10 3 -1.149668474750503e+00 -1.149668474685156e+00 6.53464e-11 1.61407e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 1.426718508535243e+00 1.426718508516520e+00 1.87230e-11 3.75096e-10 2 -5.346265035870529e-01 -5.346265036127501e-01 2.56972e-11 2.08135e-10 3 -1.445107153234959e+00 -1.445107153238314e+00 3.35554e-12 1.66125e-08 * ----------------------------------------------------------------------------------------------------- 4 Ti 1 -1.014172977822648e+00 -1.014172977911744e+00 8.90954e-11 6.30169e-11 2 -1.540530056818155e+00 -1.540530056808776e+00 9.37939e-12 7.28444e-10 3 2.067968287153223e+00 2.067968287178599e+00 2.53766e-11 1.34117e-09 * ----------------------------------------------------------------------------------------------------- 5 Ti 1 -9.205976956294231e-01 -9.205976956193512e-01 1.00718e-11 1.94225e-10 2 -4.228524507381676e-01 -4.228524507472228e-01 9.05520e-12 1.14017e-10 3 2.894796844064178e-01 2.894796844180594e-01 1.16416e-11 1.17056e-09 * ----------------------------------------------------------------------------------------------------- 6 Ti 1 9.715960846371351e-01 9.715960846717308e-01 3.45957e-11 1.77223e-10 2 6.008493099801075e-01 6.008493100259085e-01 4.58009e-11 1.80648e-10 3 -4.768627367274507e-01 -4.768627367198376e-01 7.61308e-12 4.80545e-10 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -7.272129196399968e-01 -7.272129196370537e-01 2.94309e-12 5.35433e-11 2 4.962314094971593e-01 4.962314095023286e-01 5.16931e-12 1.63781e-10 3 2.415604000915099e-01 2.415604000966179e-01 5.10805e-12 5.18296e-11 ----------------------------------------------------------------------------------------------------- 8 Ti 1 4.112397640818449e-01 4.112397640836827e-01 1.83781e-12 2.30628e-10 2 -3.394657184030197e-01 -3.394657184168713e-01 1.38516e-11 6.27480e-11 3 1.313490498981709e+00 1.313490498968904e+00 1.28049e-11 1.06789e-09 ----------------------------------------------------------------------------------------------------- 9 Ti 1 5.988859342153221e-01 5.988859342113610e-01 3.96105e-12 9.08150e-11 2 1.501860967676473e+00 1.501860967665415e+00 1.10578e-11 1.91462e-09 * 3 -6.236041037753064e-01 -6.236041037675020e-01 7.80442e-12 7.51113e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -3.360348246492206e-01 -3.360348246549194e-01 5.69872e-12 7.94772e-11 2 -6.390707376766994e-01 -6.390707376806248e-01 3.92542e-12 1.04629e-10 3 9.801865077956962e-01 9.801865077844570e-01 1.12391e-11 2.05819e-09 * ----------------------------------------------------------------------------------------------------- 11 Ti 1 2.481450324257714e-01 2.481450323586240e-01 6.71474e-11 2.97806e-10 2 9.956988741328526e-01 9.956988742872677e-01 1.54415e-10 3.30458e-10 3 -2.789543135284515e+00 -2.789543135235164e+00 4.93512e-11 2.43424e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 1.159534502725666e-02 1.159534503700152e-02 9.74486e-12 7.73416e-11 2 2.061198787057952e-02 2.061198786824412e-02 2.33541e-12 1.69382e-10 3 -4.834289209599423e-01 -4.834289209599354e-01 6.88338e-15 1.37615e-11 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -1.392648318133324e+00 -1.392648318125478e+00 7.84639e-12 7.39003e-10 2 -1.154467773458159e+00 -1.154467773563248e+00 1.05090e-10 2.53235e-10 3 -1.773685104756501e+00 -1.773685104752204e+00 4.29745e-12 5.28388e-11 ----------------------------------------------------------------------------------------------------- 14 Ti 1 4.734816234512664e-01 4.734816234655244e-01 1.42580e-11 2.30141e-10 2 1.625030030520279e-01 1.625030030727423e-01 2.07144e-11 1.32855e-10 3 2.876204047995171e-02 2.876204047713569e-02 2.81601e-12 1.38908e-10 ----------------------------------------------------------------------------------------------------- 15 Ti 1 7.881533245246062e-01 7.881533245155229e-01 9.08329e-12 2.05729e-10 2 6.958663528641584e-02 6.958663527539746e-02 1.10184e-11 2.38845e-09 * 3 6.793476061215116e-01 6.793476061122213e-01 9.29024e-12 3.49261e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -5.673978888926391e-01 -5.673978889012373e-01 8.59823e-12 6.12408e-09 * 2 7.342532635200800e-01 7.342532635278332e-01 7.75313e-12 1.09585e-10 3 2.195502665833140e-01 2.195502665755205e-01 7.79349e-12 2.33279e-10 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -3.323517144027942e-01 -3.323517143765757e-01 2.62185e-11 2.25923e-10 2 6.104884583586130e-01 6.104884583505654e-01 8.04756e-12 3.31457e-11 3 1.000930537961571e+00 1.000930537952319e+00 9.25193e-12 1.85349e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -1.175726409463554e+00 -1.175726409512838e+00 4.92835e-11 1.92249e-10 2 -3.262611534922960e+00 -3.262611535107082e+00 1.84122e-10 4.05016e-10 3 1.199861466595830e+00 1.199861466526407e+00 6.94231e-11 2.41031e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -2.309620979187270e-01 -2.309620979334898e-01 1.47629e-11 9.94227e-10 2 2.955843704584408e-01 2.955843704189801e-01 3.94607e-11 3.43437e-10 3 -3.655185696194025e-01 -3.655185696226890e-01 3.28654e-12 1.47713e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -1.948233824909830e-01 -1.948233824916921e-01 7.09127e-13 3.30835e-11 2 -2.072747186111747e+00 -2.072747186111797e+00 4.92939e-14 1.30664e-10 3 4.407675257572826e-01 4.407675257606028e-01 3.32018e-12 8.13484e-11 ----------------------------------------------------------------------------------------------------- 21 Ti 1 -6.351124108157042e-01 -6.351124108118212e-01 3.88301e-12 2.34377e-10 2 4.060196970284741e-01 4.060196970198134e-01 8.66074e-12 9.72146e-10 3 -1.796419407789861e+00 -1.796419407754784e+00 3.50773e-11 5.84416e-10 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -4.381215655403718e-01 -4.381215654978957e-01 4.24762e-11 1.16871e-10 2 -4.880904421725929e-01 -4.880904421770468e-01 4.45388e-12 7.96401e-10 3 2.140913283165888e-01 2.140913283243991e-01 7.81036e-12 2.39187e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 4.024845440528707e-01 4.024845440696214e-01 1.67508e-11 1.10512e-10 2 2.526630257883929e-01 2.526630257681084e-01 2.02846e-11 6.53568e-10 3 9.230780125171483e-01 9.230780125518701e-01 3.47218e-11 3.40892e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 -8.972444191846951e-01 -8.972444192911797e-01 1.06485e-10 3.05228e-10 2 -2.036817711562446e+00 -2.036817711586325e+00 2.38796e-11 3.02263e-10 3 8.396634029301291e-01 8.396634030328578e-01 1.02729e-10 5.37828e-11 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -1.259113411394636e+00 -1.259113411252695e+00 1.41941e-10 7.09025e-10 2 1.548047587574747e+00 1.548047587571507e+00 3.23963e-12 2.26005e-10 3 -2.207296142225057e+00 -2.207296142272297e+00 4.72400e-11 1.60483e-09 * ----------------------------------------------------------------------------------------------------- 26 Ti 1 -1.324007232629982e+00 -1.324007232519941e+00 1.10041e-10 7.76735e-10 2 1.981122662017662e+00 1.981122662021083e+00 3.42104e-12 1.52566e-10 3 5.666601456541021e-01 5.666601454719936e-01 1.82108e-10 6.42223e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 1.672900033493163e+00 1.672900033458413e+00 3.47500e-11 1.54664e-10 2 1.182436141815472e-01 1.182436141799917e-01 1.55552e-12 2.69326e-10 3 1.964973373003662e+00 1.964973372953836e+00 4.98255e-11 2.78870e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 3.982489464858220e-01 3.982489465435947e-01 5.77727e-11 3.24495e-10 2 5.789591284954259e-01 5.789591285344351e-01 3.90092e-11 2.42555e-10 3 -3.651777742324364e-01 -3.651777742250717e-01 7.36461e-12 1.21878e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 1.568458787494660e+00 1.568458787517497e+00 2.28373e-11 1.05548e-10 2 1.274125236573695e-01 1.274125236676413e-01 1.02718e-11 3.43640e-10 3 -1.963560402982971e+00 -1.963560402896679e+00 8.62921e-11 1.06857e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 3.406349808064004e-02 3.406349810812705e-02 2.74870e-11 4.93361e-09 * 2 5.573368602073180e-01 5.573368602176962e-01 1.03783e-11 1.16518e-10 3 6.090924297229380e-01 6.090924297214729e-01 1.46505e-12 2.41648e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 1.789195930270293e+00 1.789195930285335e+00 1.50422e-11 2.31442e-10 2 1.168946531516662e+00 1.168946531521797e+00 5.13545e-12 2.48734e-11 3 9.124399348571662e-01 9.124399348611293e-01 3.96305e-12 1.92353e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 3.416907454589707e-01 3.416907453273468e-01 1.31624e-10 2.95766e-10 2 5.922664855977845e-01 5.922664856809298e-01 8.31453e-11 3.09162e-10 3 6.599425654790403e-01 6.599425656198807e-01 1.40840e-10 2.99301e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 8.40411e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al N Ti | a0 = 3.7709789691894335 | (Configuration in file "config-AlNTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 2.547709361005754e+00 2.547709361002133e+00 3.62110e-12 1.34180e-09 2 1.413683851569092e+00 1.413683851558825e+00 1.02671e-11 1.64728e-10 3 1.534985661517033e+00 1.534985661481679e+00 3.53539e-11 1.28983e-10 ----------------------------------------------------------------------------------------------------- 2 N 1 -1.696698911232443e+00 -1.696698911204678e+00 2.77647e-11 1.92726e-09 * 2 -3.290930039422558e-02 -3.290930034321644e-02 5.10091e-11 1.16429e-09 3 -2.224240016402190e+00 -2.224240016412490e+00 1.03002e-11 1.52748e-10 ----------------------------------------------------------------------------------------------------- 3 N 1 -3.994828578653046e+00 -3.994828578607747e+00 4.52989e-11 3.15468e-10 2 -2.262055474184938e+00 -2.262055474158895e+00 2.60427e-11 2.56885e-10 3 -5.599735858378005e+00 -5.599735858377359e+00 6.45706e-13 1.76325e-09 ----------------------------------------------------------------------------------------------------- 4 Ti 1 4.036231672845176e+00 4.036231672855847e+00 1.06715e-11 5.09592e-11 2 -4.103149097972855e+00 -4.103149097987075e+00 1.42206e-11 1.62103e-10 3 1.306483469033695e+00 1.306483469092096e+00 5.84013e-11 4.43571e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -1.123696930441796e+00 -1.123696930435501e+00 6.29541e-12 8.78071e-11 2 3.598674170751567e+00 3.598674170702531e+00 4.90359e-11 1.75731e-10 3 2.415987082322326e+00 2.415987082305078e+00 1.72480e-11 3.02968e-09 * ----------------------------------------------------------------------------------------------------- 6 N 1 1.468821925454209e+00 1.468821925290546e+00 1.63663e-10 5.41550e-10 2 -8.528305060436078e-01 -8.528305060921920e-01 4.85842e-11 7.21835e-11 3 -1.501224097554219e+00 -1.501224097602224e+00 4.80045e-11 4.14007e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 -1.969014442243443e+00 -1.969014442227243e+00 1.62006e-11 1.93376e-09 * 2 1.400938742272661e+00 1.400938742268161e+00 4.50062e-12 1.72054e-10 3 1.012363553696423e-01 1.012363553656508e-01 3.99154e-12 1.37685e-09 ----------------------------------------------------------------------------------------------------- 8 N 1 3.977407501867469e+00 3.977407501994404e+00 1.26935e-10 6.88327e-10 2 5.973834226614878e-01 5.973834226633036e-01 1.81577e-12 2.21545e-10 3 -1.408488637648390e+00 -1.408488637649537e+00 1.14708e-12 2.16909e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 2.723366659745013e+00 2.723366659738750e+00 6.26299e-12 3.08541e-09 * 2 -1.691154877344289e+00 -1.691154877370550e+00 2.62603e-11 1.61349e-11 3 -1.643049849593031e+00 -1.643049849592017e+00 1.01430e-12 5.49163e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -5.941660553728195e+00 -5.941660553861043e+00 1.32848e-10 9.78106e-11 2 4.295505626276066e+00 4.295505626273382e+00 2.68408e-12 1.73168e-10 3 9.626476824147762e-01 9.626476824011208e-01 1.36554e-11 7.52878e-10 ----------------------------------------------------------------------------------------------------- 11 N 1 -3.915829802629100e-01 -3.915829802860787e-01 2.31687e-11 5.06787e-10 2 3.955643212201553e+00 3.955643212139768e+00 6.17857e-11 1.41139e-10 3 5.771145063229874e-01 5.771145063350483e-01 1.20609e-11 6.06568e-09 * ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.436645877123954e+00 -1.436645877161230e+00 3.72753e-11 5.45418e-10 2 2.917067382773749e+00 2.917067382758008e+00 1.57407e-11 6.07647e-11 3 1.040924401661241e+00 1.040924401621032e+00 4.02098e-11 2.88833e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 5.855177699996015e+00 5.855177699980287e+00 1.57279e-11 2.07822e-10 2 -7.422792911986352e+00 -7.422792912073445e+00 8.70930e-11 1.49137e-10 3 1.325388941582524e+00 1.325388941558216e+00 2.43086e-11 2.92486e-10 ----------------------------------------------------------------------------------------------------- 14 N 1 -1.177662620652606e+00 -1.177662620663673e+00 1.10676e-11 1.13803e-10 2 -1.215168552999243e+00 -1.215168552992931e+00 6.31206e-12 5.88605e-11 3 9.079320686836874e-01 9.079320686939673e-01 1.02799e-11 5.98422e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.124798544657492e+00 1.124798544638655e+00 1.88367e-11 3.60670e-10 2 -2.551584346183945e+00 -2.551584346122965e+00 6.09806e-11 1.59883e-10 3 -3.567395287732618e+00 -3.567395287737190e+00 4.57101e-12 1.64921e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 -3.802984657152759e+00 -3.802984657154144e+00 1.38556e-12 8.55489e-10 2 1.389206411153058e+00 1.389206411236065e+00 8.30072e-11 4.49324e-10 3 -2.127777475533030e+00 -2.127777475572484e+00 3.94542e-11 6.78293e-10 ----------------------------------------------------------------------------------------------------- 17 N 1 -3.626222420807747e+00 -3.626222420779039e+00 2.87073e-11 7.46900e-11 2 1.099036198965418e+00 1.099036199034021e+00 6.86020e-11 1.05961e-10 3 2.339055059438076e+00 2.339055059466223e+00 2.81473e-11 2.89365e-10 ----------------------------------------------------------------------------------------------------- 18 N 1 -1.786226432794696e+00 -1.786226432800819e+00 6.12310e-12 4.24221e-11 2 5.449028303644627e-01 5.449028303481463e-01 1.63164e-11 1.05876e-10 3 5.546421003633794e+00 5.546421003647120e+00 1.33262e-11 3.47617e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.632640646333332e+00 1.632640646264973e+00 6.83589e-11 1.02947e-10 2 -5.614770625092373e-01 -5.614770625106771e-01 1.43974e-12 1.60275e-11 3 -4.674084955936238e+00 -4.674084955937525e+00 1.28697e-12 3.39783e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -3.324850990781767e-01 -3.324850990824688e-01 4.29212e-12 2.31532e-10 2 -3.362700022045281e+00 -3.362700022124977e+00 7.96967e-11 3.47074e-10 3 -6.344468986759615e-01 -6.344468987471935e-01 7.12320e-11 1.87434e-09 * ----------------------------------------------------------------------------------------------------- 21 N 1 3.857005413358483e+00 3.857005413353344e+00 5.13856e-12 3.96981e-10 2 -3.085255871731965e+00 -3.085255871763521e+00 3.15561e-11 1.71700e-09 3 6.315163684412721e+00 6.315163684386965e+00 2.57563e-11 5.15357e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 1.221636988206702e+00 1.221636988171135e+00 3.55678e-11 4.46093e-10 2 7.179581480882000e-01 7.179581480901707e-01 1.97065e-12 4.64282e-10 3 -1.040859004917307e+00 -1.040859004952945e+00 3.56379e-11 3.76737e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 1.916189839458684e-01 1.916189839652406e-01 1.93722e-11 2.24240e-10 2 -3.427851490418798e+00 -3.427851490396336e+00 2.24625e-11 5.66174e-11 3 -2.997938274155639e+00 -2.997938274158996e+00 3.35687e-12 1.78904e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 -2.558050055704426e+00 -2.558050055578224e+00 1.26202e-10 1.81032e-10 2 7.461519388681756e+00 7.461519388763509e+00 8.17533e-11 1.03515e-10 3 2.656323014818824e+00 2.656323014831722e+00 1.28981e-11 1.09909e-08 * ----------------------------------------------------------------------------------------------------- 25 Ti 1 8.014586682379379e-01 8.014586681818481e-01 5.60898e-11 8.03460e-09 * 2 2.733947349105486e+00 2.733947349099710e+00 5.77582e-12 9.06298e-10 3 -2.391558114542018e+00 -2.391558114588392e+00 4.63736e-11 3.28879e-11 ----------------------------------------------------------------------------------------------------- 26 Ti 1 -3.620938645201877e+00 -3.620938645211090e+00 9.21352e-12 1.64157e-10 2 4.853683729246669e+00 4.853683729196096e+00 5.05738e-11 1.22754e-09 3 -1.121962465311135e+00 -1.121962465385255e+00 7.41200e-11 4.26510e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 -1.612626116359740e+00 -1.612626116369241e+00 9.50129e-12 5.03078e-11 2 -1.509698706908968e+00 -1.509698706893316e+00 1.56517e-11 1.48435e-10 3 4.313754700814492e+00 4.313754700796980e+00 1.75122e-11 1.94047e-10 ----------------------------------------------------------------------------------------------------- 28 N 1 1.911797544118939e+00 1.911797544112416e+00 6.52300e-12 9.50684e-12 2 -1.767281927067224e+00 -1.767281927061613e+00 5.61018e-12 2.87437e-11 3 -1.643079891297552e+00 -1.643079891306938e+00 9.38560e-12 2.45235e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -6.392348641120921e-02 -6.392348644249972e-02 3.12905e-11 7.40518e-11 2 -4.955231542189655e+00 -4.955231542158312e+00 3.13438e-11 1.98265e-10 3 -3.667184464620565e+00 -3.667184464639297e+00 1.87321e-11 4.49175e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 2.090017993476554e+00 2.090017993469280e+00 7.27418e-12 1.00643e-09 2 -1.199057271700100e-01 -1.199057271989053e-01 2.88953e-11 1.15043e-10 3 5.083187879527870e+00 5.083187879513704e+00 1.41656e-11 1.17059e-09 ----------------------------------------------------------------------------------------------------- 31 N 1 -1.699978318466331e+00 -1.699978318441362e+00 2.49696e-11 2.75336e-10 2 1.362789846511402e-01 1.362789846509229e-01 2.17326e-13 2.71529e-10 3 -2.049322287512385e+00 -2.049322287516868e+00 4.48264e-12 9.19491e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 3.395536523066414e+00 3.395536523022270e+00 4.41438e-11 4.42982e-10 2 1.805617968388232e+00 1.805617968391717e+00 3.48477e-12 8.36229e-10 3 1.865742068256597e+00 1.865742068252305e+00 4.29190e-12 1.20092e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 2, direction = 2: |F_model - F_numer| error = ----------------------- = 1.54999e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.54999e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.54999e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.