!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 -6.323164066182401e-01 1.63666e-11 9.14476e-11 2 -9.461336504105974e-01 -9.461336504170317e-01 6.43430e-12 1.58688e-10 3 -1.282704257813520e+00 -1.282704257818132e+00 4.61231e-12 7.40490e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 4.487028714736670e-01 4.487028715064946e-01 3.28276e-11 2.28297e-10 2 1.026810687495849e+00 1.026810687488889e+00 6.96043e-12 2.25888e-10 3 -9.936656777647120e-01 -9.936656778452437e-01 8.05317e-11 6.94040e-09 * ----------------------------------------------------------------------------------------------------- 3 Al 1 5.973852508540678e-01 5.973852508310844e-01 2.29834e-11 7.50698e-11 2 -9.735873022892332e-01 -9.735873022660552e-01 2.31780e-11 3.36672e-10 3 1.210733544031018e+00 1.210733544165026e+00 1.34008e-10 2.77115e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -7.850070689375989e-01 -7.850070689458956e-01 8.29670e-12 6.53257e-11 2 1.497379284698658e+00 1.497379284706883e+00 8.22498e-12 3.62884e-09 * 3 1.248659303125757e+00 1.248659303137096e+00 1.13394e-11 1.26816e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.479895796756310e-02 3.479895800683750e-02 3.92744e-11 1.98229e-10 2 -3.573224731217169e-01 -3.573224731308121e-01 9.09517e-12 1.77670e-10 3 -5.523323202834622e-01 -5.523323203397305e-01 5.62682e-11 5.78288e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 2.805339637599749e-01 2.805339637523637e-01 7.61119e-12 8.46551e-10 2 5.483951982243571e-01 5.483951982228661e-01 1.49103e-12 1.15604e-10 3 -3.282191125372530e-01 -3.282191125158797e-01 2.13733e-11 9.60789e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.186841198310420e+00 1.186841198295368e+00 1.50524e-11 1.70726e-11 2 -2.477384542793968e+00 -2.477384542814772e+00 2.08038e-11 1.69480e-10 3 -1.986624067005753e+00 -1.986624066997866e+00 7.88702e-12 3.98794e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.348154844790248e+00 -2.348154844788469e+00 1.77991e-12 5.79545e-11 2 -1.385037727170021e-01 -1.385037725769872e-01 1.40015e-10 1.82822e-10 3 -1.200873568130572e+00 -1.200873568143512e+00 1.29394e-11 1.92926e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -5.059381842047463e-01 -5.059381842050360e-01 2.89657e-13 1.00463e-10 2 -8.419686840483702e-01 -8.419686840471546e-01 1.21558e-12 1.39382e-10 3 -6.974706633029640e-01 -6.974706633167573e-01 1.37933e-11 1.65100e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -3.872325446532651e-01 -3.872325446465804e-01 6.68471e-12 1.41147e-10 2 1.215476830859780e+00 1.215476830861121e+00 1.34115e-12 6.66733e-12 3 -1.374008836502296e+00 -1.374008836504806e+00 2.50955e-12 2.16641e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -6.471483717562414e-01 -6.471483717369904e-01 1.92510e-11 5.46707e-10 2 -1.888180119561798e+00 -1.888180119485770e+00 7.60283e-11 1.11743e-09 3 8.522998586934230e-01 8.522998587114183e-01 1.79954e-11 2.10363e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -5.953827045216223e-01 -5.953827045764415e-01 5.48191e-11 1.21347e-09 2 7.199650455999913e-01 7.199650456133856e-01 1.33943e-11 5.74347e-10 3 5.931806849105721e-01 5.931806849210182e-01 1.04461e-11 1.80602e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -7.504019847092138e-01 -7.504019848692693e-01 1.60056e-10 3.05081e-10 2 -2.046491580268890e+00 -2.046491580222145e+00 4.67457e-11 3.88598e-10 3 -3.401590813067075e+00 -3.401590813204859e+00 1.37784e-10 9.49862e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 6.425392958626289e-01 6.425392958757654e-01 1.31365e-11 6.53033e-11 2 6.546108140115779e-01 6.546108140209674e-01 9.38949e-12 1.07030e-10 3 -4.977231395481981e-01 -4.977231395456447e-01 2.55340e-12 6.06493e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 3.269764717746370e+00 3.269764717884344e+00 1.37975e-10 1.70119e-10 2 -3.153516908125596e-01 -3.153516908428137e-01 3.02541e-11 2.10835e-10 3 1.120393926141716e+00 1.120393926274576e+00 1.32860e-10 2.61040e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 2.346176658779522e-01 2.346176658892372e-01 1.12851e-11 3.91269e-09 * 2 3.203091006657325e+00 3.203091006670177e+00 1.28528e-11 3.38336e-10 3 1.502409263680767e+00 1.502409263662892e+00 1.78753e-11 3.65610e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -6.047579656592511e-01 -6.047579657186593e-01 5.94081e-11 5.92198e-10 2 -3.959412202453513e-01 -3.959412202432317e-01 2.11958e-12 1.41862e-10 3 -5.001655373784977e-01 -5.001655373526497e-01 2.58480e-11 1.07782e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 5.283480609938468e-01 5.283480609578748e-01 3.59720e-11 1.30206e-10 2 9.971428342791764e-01 9.971428342719613e-01 7.21512e-12 2.04353e-10 3 -3.086553704015249e-01 -3.086553703902482e-01 1.12767e-11 1.39272e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 7.008220054026215e-01 7.008220054026820e-01 6.05072e-14 3.15759e-09 * 2 -3.835526890987982e-01 -3.835526890974146e-01 1.38356e-12 4.95848e-11 3 6.295413737278488e-01 6.295413737259014e-01 1.94744e-12 3.44369e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -2.287155548126257e-02 -2.287155549129228e-02 1.00297e-11 5.75015e-11 2 6.740371927299846e-01 6.740371927308864e-01 9.01723e-13 1.00644e-09 3 1.123602089134866e-01 1.123602089284637e-01 1.49771e-11 2.76032e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.642339221788545e+00 -1.642339221798069e+00 9.52416e-12 2.43371e-10 2 -1.201279283550088e+00 -1.201279283530507e+00 1.95812e-11 1.67871e-09 3 8.111927647942003e-01 8.111927648222992e-01 2.80989e-11 4.49742e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.139286894915990e+00 2.139286894916571e+00 5.81313e-13 1.89586e-10 2 2.045107345915293e+00 2.045107345881060e+00 3.42331e-11 1.43959e-09 3 2.225435710735630e+00 2.225435710688352e+00 4.72773e-11 1.76800e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 2.907429821808377e-02 2.907429821913240e-02 1.04863e-12 1.00330e-09 2 1.611910061245974e-01 1.611910061249430e-01 3.45612e-13 1.39386e-09 3 1.868647073138320e-01 1.868647072710776e-01 4.27544e-11 9.36781e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.226654988560362e-01 -2.226654988566495e-01 6.13287e-13 5.01843e-12 2 -1.535386648619244e-01 -1.535386648715082e-01 9.58383e-12 1.25455e-09 3 4.062491732309137e-01 4.062491732417651e-01 1.08514e-11 6.87542e-11 ----------------------------------------------------------------------------------------------------- 25 Al 1 -9.165902247735520e-01 -9.165902248016555e-01 2.81035e-11 8.00729e-11 2 -8.229554091349804e-01 -8.229554091670553e-01 3.20749e-11 2.60378e-09 * 3 -4.805031858281943e-01 -4.805031858050534e-01 2.31410e-11 9.63807e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.545559488607571e-01 -6.545559488351833e-01 2.55738e-11 1.71266e-09 2 1.840113156163278e+00 1.840113156306384e+00 1.43106e-10 5.21953e-10 3 -1.423019163396434e+00 -1.423019163432269e+00 3.58356e-11 1.30235e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 9.018670363087424e-01 9.018670363842457e-01 7.55033e-11 2.29644e-10 2 -2.988671098057625e+00 -2.988671098086185e+00 2.85603e-11 7.50164e-11 3 1.367069362004171e+00 1.367069362001230e+00 2.94098e-12 7.39053e-11 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.726643981502102e+00 -1.726643981506525e+00 4.42335e-12 1.49896e-11 2 1.480068982469648e+00 1.480068982514719e+00 4.50702e-11 7.04516e-11 3 4.205374720709434e-01 4.205374720821169e-01 1.11736e-11 2.73288e-09 * ----------------------------------------------------------------------------------------------------- 29 Al 1 -7.259663599656200e-01 -7.259663600006125e-01 3.49926e-11 5.92709e-10 2 -1.157539462385789e+00 -1.157539462414533e+00 2.87443e-11 6.95835e-11 3 6.041115829585000e-01 6.041115829563946e-01 2.10543e-12 1.24436e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 6.556465821441290e-01 6.556465821736491e-01 2.95202e-11 1.77305e-10 2 7.933887708162723e-01 7.933887708157856e-01 4.86722e-13 2.49314e-10 3 -7.503942249228572e-01 -7.503942249175451e-01 5.31208e-12 4.26200e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 7.962809564802610e-01 7.962809564879569e-01 7.69595e-12 6.75637e-11 2 -1.071761133811387e+00 -1.071761133785276e+00 2.61107e-11 1.74998e-10 3 1.112860162341031e+00 1.112860162296463e+00 4.45681e-11 4.11659e-09 * ----------------------------------------------------------------------------------------------------- 32 Al 1 7.214631107783501e-01 7.214631107481284e-01 3.02217e-11 2.37406e-10 2 1.303384621124291e+00 1.303384621158757e+00 3.44662e-11 4.08697e-09 * 3 1.374050839209502e+00 1.374050839210414e+00 9.11937e-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 -3.166586750826025e-01 1.74410e-12 3.88888e-11 2 -2.370384763542332e-01 -2.370384763445044e-01 9.72880e-12 3.91068e-11 3 -3.701381221225335e-01 -3.701381221186968e-01 3.83671e-12 8.38901e-12 ----------------------------------------------------------------------------------------------------- 2 N 1 9.528153487950612e-02 9.528153491872614e-02 3.92200e-11 4.86287e-10 2 -6.073484969751543e-01 -6.073484969848971e-01 9.74287e-12 5.48654e-11 3 -3.653866519743092e+00 -3.653866519737587e+00 5.50537e-12 4.07661e-11 ----------------------------------------------------------------------------------------------------- 3 N 1 -4.359181239213712e-01 -4.359181239216885e-01 3.17246e-13 4.13192e-11 2 -3.453516211314741e+00 -3.453516211317071e+00 2.32969e-12 6.22284e-11 3 -6.671680412058110e-01 -6.671680411903083e-01 1.55027e-11 2.96719e-10 ----------------------------------------------------------------------------------------------------- 4 N 1 -3.484471669698067e+00 -3.484471669709776e+00 1.17084e-11 6.97338e-10 2 4.197991375641246e-01 4.197991375536614e-01 1.04632e-11 5.63690e-11 3 -5.036027586163236e-01 -5.036027586167267e-01 4.03011e-13 8.84137e-12 ----------------------------------------------------------------------------------------------------- 5 N 1 -1.174242064665981e+00 -1.174242064673372e+00 7.39053e-12 1.24460e-10 2 -1.461771056957850e+00 -1.461771056961393e+00 3.54317e-12 1.58564e-11 3 -1.463710523620855e+00 -1.463710523629301e+00 8.44635e-12 4.47328e-10 ----------------------------------------------------------------------------------------------------- 6 N 1 1.691348796453741e+00 1.691348796452058e+00 1.68221e-12 9.24267e-11 2 -9.278622965543480e-01 -9.278622965589935e-01 4.64551e-12 2.46466e-09 * 3 -2.357956239303488e+00 -2.357956239306656e+00 3.16813e-12 1.44570e-10 ----------------------------------------------------------------------------------------------------- 7 N 1 1.571160261711655e-01 1.571160261712657e-01 1.00198e-13 4.04556e-11 2 3.336484780016180e-01 3.336484779995758e-01 2.04214e-12 1.45380e-09 * 3 -2.251585647976575e+00 -2.251585647977625e+00 1.04983e-12 1.21751e-10 ----------------------------------------------------------------------------------------------------- 8 N 1 2.146033902154004e+00 2.146033902118574e+00 3.54303e-11 3.27303e-11 2 -4.229862370008598e+00 -4.229862370012683e+00 4.08473e-12 3.82991e-11 3 2.544176697052284e+00 2.544176697034290e+00 1.79936e-11 9.44724e-11 ----------------------------------------------------------------------------------------------------- 9 N 1 -7.826309841950132e-01 -7.826309841851276e-01 9.88565e-12 1.41865e-10 2 -8.886489531605235e-01 -8.886489531538729e-01 6.65057e-12 1.14196e-10 3 -1.312240535147373e+00 -1.312240535142296e+00 5.07727e-12 1.97238e-11 ----------------------------------------------------------------------------------------------------- 10 N 1 -2.105837113307273e+00 -2.105837113282055e+00 2.52176e-11 1.04811e-10 2 1.097966853760834e+00 1.097966853758891e+00 1.94333e-12 4.19822e-11 3 -8.309702871669997e-01 -8.309702871800658e-01 1.30661e-11 4.21075e-11 ----------------------------------------------------------------------------------------------------- 11 N 1 6.929439791936147e-01 6.929439791713971e-01 2.22177e-11 2.34691e-10 2 1.905426168838322e+00 1.905426168896200e+00 5.78781e-11 9.14548e-11 3 4.227280299909732e-01 4.227280299148222e-01 7.61510e-11 4.83021e-10 ----------------------------------------------------------------------------------------------------- 12 N 1 -9.223026710236572e-01 -9.223026709840189e-01 3.96383e-11 1.58503e-10 2 1.701213011862001e+00 1.701213011857504e+00 4.49685e-12 4.47076e-10 3 -7.481295469080594e-01 -7.481295469197753e-01 1.17159e-11 1.70106e-10 ----------------------------------------------------------------------------------------------------- 13 N 1 3.891098823665671e+00 3.891098823665045e+00 6.25722e-13 2.92000e-09 * 2 -1.956796709501615e+00 -1.956796709485461e+00 1.61542e-11 2.30009e-10 3 -5.407835293114749e-01 -5.407835293214350e-01 9.96014e-12 6.71462e-11 ----------------------------------------------------------------------------------------------------- 14 N 1 1.857474791638474e+00 1.857474791639770e+00 1.29652e-12 2.77241e-10 2 9.563977281260898e-01 9.563977281254935e-01 5.96301e-13 2.59513e-10 3 -1.093182096271088e+00 -1.093182096275997e+00 4.90874e-12 2.55400e-10 ----------------------------------------------------------------------------------------------------- 15 N 1 -6.499714164879766e-01 -6.499714164529725e-01 3.50041e-11 4.08615e-11 2 3.068697905840343e+00 3.068697905769658e+00 7.06857e-11 1.13944e-11 3 -4.003070213475826e+00 -4.003070213464862e+00 1.09637e-11 9.21227e-10 * ----------------------------------------------------------------------------------------------------- 16 N 1 1.763210507670592e+00 1.763210507689420e+00 1.88281e-11 3.37308e-10 2 -1.785422732946864e+00 -1.785422732915380e+00 3.14839e-11 9.78952e-11 3 3.664530662257323e-01 3.664530661754324e-01 5.02999e-11 1.92986e-10 ----------------------------------------------------------------------------------------------------- 17 N 1 -1.165393474120829e+00 -1.165393474122182e+00 1.35270e-12 1.07669e-11 2 -2.367872106737704e+00 -2.367872106742478e+00 4.77351e-12 3.02527e-11 3 3.069995599662512e-02 3.069995600119952e-02 4.57441e-12 6.35556e-11 ----------------------------------------------------------------------------------------------------- 18 N 1 1.421704362476188e+00 1.421704362476283e+00 9.48130e-14 8.07743e-11 2 4.141721878980532e+00 4.141721878982564e+00 2.03215e-12 1.32270e-10 3 9.857112772443715e-01 9.857112772702739e-01 2.59024e-11 3.50852e-10 ----------------------------------------------------------------------------------------------------- 19 N 1 2.080881777429237e+00 2.080881777413750e+00 1.54867e-11 6.66778e-11 2 -8.728404326461973e-01 -8.728404326463327e-01 1.35447e-13 2.64472e-10 3 3.591485435883314e-01 3.591485435893946e-01 1.06326e-12 1.52520e-10 ----------------------------------------------------------------------------------------------------- 20 N 1 -1.565771938341061e+00 -1.565771938341966e+00 9.04832e-13 5.14169e-11 2 2.138051372416467e+00 2.138051372410791e+00 5.67590e-12 3.56875e-11 3 1.822172254568484e+00 1.822172254584366e+00 1.58822e-11 1.67780e-10 ----------------------------------------------------------------------------------------------------- 21 N 1 -5.297944328479085e-01 -5.297944328505600e-01 2.65155e-12 5.71239e-11 2 -2.318938342764758e+00 -2.318938342807387e+00 4.26290e-11 1.95022e-10 3 -5.757394485294459e-02 -5.757394484807814e-02 4.86645e-12 3.47895e-10 ----------------------------------------------------------------------------------------------------- 22 N 1 8.445053993058750e-01 8.445053993237579e-01 1.78829e-11 4.77364e-11 2 5.884011031614041e-01 5.884011031563952e-01 5.00899e-12 1.70447e-11 3 1.334686589248153e+00 1.334686589244152e+00 4.00080e-12 1.10527e-10 ----------------------------------------------------------------------------------------------------- 23 N 1 1.278404331024041e+00 1.278404331021912e+00 2.12852e-12 2.01865e-11 2 -1.158965711550938e+00 -1.158965711551411e+00 4.73399e-13 1.41721e-10 3 5.677033508387677e-01 5.677033508455774e-01 6.80977e-12 4.61425e-10 ----------------------------------------------------------------------------------------------------- 24 N 1 -1.801778513364843e+00 -1.801778513346906e+00 1.79372e-11 1.11152e-10 2 -9.009005912658420e-01 -9.009005912782652e-01 1.24232e-11 3.39731e-10 3 8.438150669566326e-01 8.438150669799305e-01 2.32979e-11 1.68255e-09 * ----------------------------------------------------------------------------------------------------- 25 N 1 -1.944329984103600e+00 -1.944329984100361e+00 3.23963e-12 8.56888e-11 2 -9.384087274863110e-01 -9.384087274716237e-01 1.46873e-11 2.53507e-10 3 1.807154585923652e+00 1.807154585931459e+00 7.80753e-12 1.07302e-10 ----------------------------------------------------------------------------------------------------- 26 N 1 5.328702066611477e-01 5.328702066646962e-01 3.54849e-12 1.26836e-10 2 1.284913214301689e+00 1.284913214282189e+00 1.95000e-11 3.39631e-09 * 3 2.236870832991879e+00 2.236870832993612e+00 1.73328e-12 7.62719e-11 ----------------------------------------------------------------------------------------------------- 27 N 1 -1.213018121181382e+00 -1.213018121164740e+00 1.66422e-11 5.19678e-11 2 -2.835526243552069e+00 -2.835526243555859e+00 3.78986e-12 6.66636e-11 3 2.195159163308553e+00 2.195159163309102e+00 5.48894e-13 7.06784e-10 ----------------------------------------------------------------------------------------------------- 28 N 1 -1.711237068559356e+00 -1.711237068568457e+00 9.10094e-12 5.70892e-11 2 1.292514238228162e+00 1.292514238234659e+00 6.49769e-12 2.04218e-10 3 4.110110807133852e-01 4.110110807144979e-01 1.11267e-12 5.16392e-11 ----------------------------------------------------------------------------------------------------- 29 N 1 -1.560280742083789e-01 -1.560280741546462e-01 5.37328e-11 6.70142e-10 2 3.765562138750579e+00 3.765562138794279e+00 4.36997e-11 1.38849e-10 3 1.268609119071999e+00 1.268609119110730e+00 3.87317e-11 3.03531e-10 ----------------------------------------------------------------------------------------------------- 30 N 1 1.185321094134902e+00 1.185321094141035e+00 6.13221e-12 1.39658e-09 * 2 2.699524429453337e+00 2.699524429456196e+00 2.85905e-12 7.97153e-11 3 7.149603836911113e-01 7.149603836705116e-01 2.05996e-11 6.69025e-11 ----------------------------------------------------------------------------------------------------- 31 N 1 1.041428305840169e+00 1.041428305833114e+00 7.05569e-12 3.89087e-11 2 -1.862925982286938e+00 -1.862925982290571e+00 3.63309e-12 4.16172e-11 3 8.576486505107542e-01 8.576486505131036e-01 2.34934e-12 5.23837e-12 ----------------------------------------------------------------------------------------------------- 32 N 1 -7.202395135872780e-01 -7.202395135705955e-01 1.66825e-11 6.38314e-10 2 3.410807782779178e+00 3.410807782784884e+00 5.70655e-12 9.24145e-11 3 1.085269357800758e+00 1.085269357786197e+00 1.45606e-11 2.63813e-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 2.117822575318830e-01 7.43047e-12 1.90731e-11 2 8.980091328883379e-02 8.980091327571377e-02 1.31200e-11 9.97637e-11 3 2.880259119301142e-01 2.880259119294116e-01 7.02605e-13 9.13652e-12 ----------------------------------------------------------------------------------------------------- 2 Ti 1 9.688690884938209e-02 9.688690881576750e-02 3.36146e-11 4.15817e-10 2 -4.172071937359671e-01 -4.172071937224405e-01 1.35266e-11 1.26620e-10 3 -1.149668474750503e+00 -1.149668474685157e+00 6.53455e-11 1.61408e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 1.426718508535243e+00 1.426718508516521e+00 1.87219e-11 3.75096e-10 2 -5.346265035870529e-01 -5.346265036127505e-01 2.56977e-11 2.08135e-10 3 -1.445107153234959e+00 -1.445107153238314e+00 3.35509e-12 1.66125e-08 * ----------------------------------------------------------------------------------------------------- 4 Ti 1 -1.014172977822648e+00 -1.014172977911745e+00 8.90961e-11 6.30178e-11 2 -1.540530056818155e+00 -1.540530056808777e+00 9.37805e-12 7.28443e-10 3 2.067968287153223e+00 2.067968287178600e+00 2.53779e-11 1.34116e-09 * ----------------------------------------------------------------------------------------------------- 5 Ti 1 -9.205976956294231e-01 -9.205976956193519e-01 1.00712e-11 1.94225e-10 2 -4.228524507381676e-01 -4.228524507472231e-01 9.05548e-12 1.14017e-10 3 2.894796844064178e-01 2.894796844180593e-01 1.16415e-11 1.17056e-09 * ----------------------------------------------------------------------------------------------------- 6 Ti 1 9.715960846371351e-01 9.715960846717314e-01 3.45963e-11 1.77223e-10 2 6.008493099801075e-01 6.008493100259086e-01 4.58010e-11 1.80648e-10 3 -4.768627367274507e-01 -4.768627367198380e-01 7.61274e-12 4.80545e-10 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -7.272129196399968e-01 -7.272129196370541e-01 2.94265e-12 5.35433e-11 2 4.962314094971593e-01 4.962314095023289e-01 5.16964e-12 1.63781e-10 3 2.415604000915099e-01 2.415604000966181e-01 5.10822e-12 5.18296e-11 ----------------------------------------------------------------------------------------------------- 8 Ti 1 4.112397640818449e-01 4.112397640836830e-01 1.83809e-12 2.30628e-10 2 -3.394657184030197e-01 -3.394657184168715e-01 1.38518e-11 6.27482e-11 3 1.313490498981709e+00 1.313490498968905e+00 1.28040e-11 1.06789e-09 ----------------------------------------------------------------------------------------------------- 9 Ti 1 5.988859342153221e-01 5.988859342113615e-01 3.96061e-12 9.08149e-11 2 1.501860967676473e+00 1.501860967665414e+00 1.10587e-11 1.91462e-09 * 3 -6.236041037753064e-01 -6.236041037675022e-01 7.80420e-12 7.51111e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -3.360348246492206e-01 -3.360348246549196e-01 5.69894e-12 7.94770e-11 2 -6.390707376766994e-01 -6.390707376806251e-01 3.92564e-12 1.04629e-10 3 9.801865077956962e-01 9.801865077844565e-01 1.12397e-11 2.05819e-09 * ----------------------------------------------------------------------------------------------------- 11 Ti 1 2.481450324257714e-01 2.481450323586242e-01 6.71472e-11 2.97806e-10 2 9.956988741328526e-01 9.956988742872683e-01 1.54416e-10 3.30458e-10 3 -2.789543135284515e+00 -2.789543135235164e+00 4.93512e-11 2.43426e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 1.159534502725666e-02 1.159534503700153e-02 9.74487e-12 7.73416e-11 2 2.061198787057952e-02 2.061198786824413e-02 2.33539e-12 1.69382e-10 3 -4.834289209599423e-01 -4.834289209599358e-01 6.49480e-15 1.37615e-11 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -1.392648318133324e+00 -1.392648318125479e+00 7.84550e-12 7.39003e-10 2 -1.154467773458159e+00 -1.154467773563249e+00 1.05090e-10 2.53234e-10 3 -1.773685104756501e+00 -1.773685104752205e+00 4.29656e-12 5.28393e-11 ----------------------------------------------------------------------------------------------------- 14 Ti 1 4.734816234512664e-01 4.734816234655247e-01 1.42583e-11 2.30141e-10 2 1.625030030520279e-01 1.625030030727424e-01 2.07145e-11 1.32855e-10 3 2.876204047995171e-02 2.876204047713571e-02 2.81599e-12 1.38908e-10 ----------------------------------------------------------------------------------------------------- 15 Ti 1 7.881533245246062e-01 7.881533245155239e-01 9.08229e-12 2.05729e-10 2 6.958663528641584e-02 6.958663527539750e-02 1.10183e-11 2.38845e-09 * 3 6.793476061215116e-01 6.793476061122217e-01 9.28990e-12 3.49261e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -5.673978888926391e-01 -5.673978889012371e-01 8.59801e-12 6.12408e-09 * 2 7.342532635200800e-01 7.342532635278337e-01 7.75369e-12 1.09585e-10 3 2.195502665833140e-01 2.195502665755206e-01 7.79335e-12 2.33279e-10 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -3.323517144027942e-01 -3.323517143765760e-01 2.62182e-11 2.25924e-10 2 6.104884583586130e-01 6.104884583505660e-01 8.04701e-12 3.31452e-11 3 1.000930537961571e+00 1.000930537952320e+00 9.25127e-12 1.85349e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -1.175726409463554e+00 -1.175726409512839e+00 4.92841e-11 1.92247e-10 2 -3.262611534922960e+00 -3.262611535107085e+00 1.84124e-10 4.05016e-10 3 1.199861466595830e+00 1.199861466526406e+00 6.94238e-11 2.41032e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -2.309620979187270e-01 -2.309620979334900e-01 1.47630e-11 9.94227e-10 2 2.955843704584408e-01 2.955843704189802e-01 3.94605e-11 3.43437e-10 3 -3.655185696194025e-01 -3.655185696226892e-01 3.28676e-12 1.47713e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -1.948233824909830e-01 -1.948233824916923e-01 7.09321e-13 3.30835e-11 2 -2.072747186111747e+00 -2.072747186111798e+00 5.06262e-14 1.30666e-10 3 4.407675257572826e-01 4.407675257606031e-01 3.32051e-12 8.13484e-11 ----------------------------------------------------------------------------------------------------- 21 Ti 1 -6.351124108157042e-01 -6.351124108118217e-01 3.88256e-12 2.34376e-10 2 4.060196970284741e-01 4.060196970198137e-01 8.66046e-12 9.72146e-10 3 -1.796419407789861e+00 -1.796419407754785e+00 3.50759e-11 5.84416e-10 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -4.381215655403718e-01 -4.381215654978959e-01 4.24759e-11 1.16871e-10 2 -4.880904421725929e-01 -4.880904421770471e-01 4.45421e-12 7.96401e-10 3 2.140913283165888e-01 2.140913283243992e-01 7.81047e-12 2.39187e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 4.024845440528707e-01 4.024845440696217e-01 1.67510e-11 1.10512e-10 2 2.526630257883929e-01 2.526630257681086e-01 2.02844e-11 6.53568e-10 3 9.230780125171483e-01 9.230780125518707e-01 3.47224e-11 3.40892e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 -8.972444191846951e-01 -8.972444192911804e-01 1.06485e-10 3.05228e-10 2 -2.036817711562446e+00 -2.036817711586326e+00 2.38809e-11 3.02263e-10 3 8.396634029301291e-01 8.396634030328578e-01 1.02729e-10 5.37820e-11 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -1.259113411394636e+00 -1.259113411252695e+00 1.41940e-10 7.09024e-10 2 1.548047587574747e+00 1.548047587571509e+00 3.23852e-12 2.26006e-10 3 -2.207296142225057e+00 -2.207296142272299e+00 4.72413e-11 1.60483e-09 * ----------------------------------------------------------------------------------------------------- 26 Ti 1 -1.324007232629982e+00 -1.324007232519942e+00 1.10040e-10 7.76736e-10 2 1.981122662017662e+00 1.981122662021084e+00 3.42237e-12 1.52566e-10 3 5.666601456541021e-01 5.666601454719939e-01 1.82108e-10 6.42223e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 1.672900033493163e+00 1.672900033458415e+00 3.47489e-11 1.54664e-10 2 1.182436141815472e-01 1.182436141799918e-01 1.55545e-12 2.69327e-10 3 1.964973373003662e+00 1.964973372953838e+00 4.98241e-11 2.78870e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 3.982489464858220e-01 3.982489465435949e-01 5.77730e-11 3.24495e-10 2 5.789591284954259e-01 5.789591285344355e-01 3.90097e-11 2.42555e-10 3 -3.651777742324364e-01 -3.651777742250720e-01 7.36439e-12 1.21878e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 1.568458787494660e+00 1.568458787517498e+00 2.28384e-11 1.05548e-10 2 1.274125236573695e-01 1.274125236676414e-01 1.02719e-11 3.43640e-10 3 -1.963560402982971e+00 -1.963560402896680e+00 8.62908e-11 1.06857e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 3.406349808064004e-02 3.406349810812704e-02 2.74870e-11 4.93361e-09 * 2 5.573368602073180e-01 5.573368602176966e-01 1.03786e-11 1.16518e-10 3 6.090924297229380e-01 6.090924297214734e-01 1.46461e-12 2.41647e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 1.789195930270293e+00 1.789195930285336e+00 1.50433e-11 2.31441e-10 2 1.168946531516662e+00 1.168946531521798e+00 5.13589e-12 2.48725e-11 3 9.124399348571662e-01 9.124399348611297e-01 3.96350e-12 1.92352e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 3.416907454589707e-01 3.416907453273456e-01 1.31625e-10 2.95767e-10 2 5.922664855977845e-01 5.922664856809300e-01 8.31455e-11 3.09162e-10 3 6.599425654790403e-01 6.599425656198812e-01 1.40841e-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 = ----------------------- = 8.40412e-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 2.547709361002132e+00 3.62244e-12 1.34180e-09 2 1.413683851569092e+00 1.413683851558826e+00 1.02660e-11 1.64729e-10 3 1.534985661517033e+00 1.534985661481680e+00 3.53531e-11 1.28982e-10 ----------------------------------------------------------------------------------------------------- 2 N 1 -1.696698911232443e+00 -1.696698911204677e+00 2.77656e-11 1.92726e-09 * 2 -3.290930039422558e-02 -3.290930034321642e-02 5.10092e-11 1.16429e-09 3 -2.224240016402190e+00 -2.224240016412489e+00 1.02989e-11 1.52747e-10 ----------------------------------------------------------------------------------------------------- 3 N 1 -3.994828578653046e+00 -3.994828578607747e+00 4.52993e-11 3.15467e-10 2 -2.262055474184938e+00 -2.262055474158894e+00 2.60445e-11 2.56886e-10 3 -5.599735858378005e+00 -5.599735858377357e+00 6.48370e-13 1.76325e-09 ----------------------------------------------------------------------------------------------------- 4 Ti 1 4.036231672845176e+00 4.036231672855850e+00 1.06741e-11 5.09592e-11 2 -4.103149097972855e+00 -4.103149097987078e+00 1.42233e-11 1.62103e-10 3 1.306483469033695e+00 1.306483469092097e+00 5.84017e-11 4.43571e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -1.123696930441796e+00 -1.123696930435502e+00 6.29474e-12 8.78060e-11 2 3.598674170751567e+00 3.598674170702534e+00 4.90328e-11 1.75731e-10 3 2.415987082322326e+00 2.415987082305077e+00 1.72489e-11 3.02968e-09 * ----------------------------------------------------------------------------------------------------- 6 N 1 1.468821925454209e+00 1.468821925290547e+00 1.63662e-10 5.41550e-10 2 -8.528305060436078e-01 -8.528305060921926e-01 4.85848e-11 7.21835e-11 3 -1.501224097554219e+00 -1.501224097602225e+00 4.80056e-11 4.14007e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 -1.969014442243443e+00 -1.969014442227242e+00 1.62015e-11 1.93376e-09 * 2 1.400938742272661e+00 1.400938742268162e+00 4.49951e-12 1.72053e-10 3 1.012363553696423e-01 1.012363553656508e-01 3.99149e-12 1.37685e-09 ----------------------------------------------------------------------------------------------------- 8 N 1 3.977407501867469e+00 3.977407501994407e+00 1.26938e-10 6.88325e-10 2 5.973834226614878e-01 5.973834226633039e-01 1.81610e-12 2.21545e-10 3 -1.408488637648390e+00 -1.408488637649538e+00 1.14797e-12 2.16909e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 2.723366659745013e+00 2.723366659738749e+00 6.26432e-12 3.08541e-09 * 2 -1.691154877344289e+00 -1.691154877370551e+00 2.62614e-11 1.61349e-11 3 -1.643049849593031e+00 -1.643049849592018e+00 1.01319e-12 5.49154e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -5.941660553728195e+00 -5.941660553861047e+00 1.32852e-10 9.78133e-11 2 4.295505626276066e+00 4.295505626273384e+00 2.68230e-12 1.73171e-10 3 9.626476824147762e-01 9.626476824011214e-01 1.36547e-11 7.52878e-10 ----------------------------------------------------------------------------------------------------- 11 N 1 -3.915829802629100e-01 -3.915829802860789e-01 2.31689e-11 5.06787e-10 2 3.955643212201553e+00 3.955643212139770e+00 6.17839e-11 1.41140e-10 3 5.771145063229874e-01 5.771145063350480e-01 1.20606e-11 6.06568e-09 * ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.436645877123954e+00 -1.436645877161230e+00 3.72762e-11 5.45417e-10 2 2.917067382773749e+00 2.917067382758010e+00 1.57390e-11 6.07656e-11 3 1.040924401661241e+00 1.040924401621032e+00 4.02092e-11 2.88833e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 5.855177699996015e+00 5.855177699980291e+00 1.57243e-11 2.07820e-10 2 -7.422792911986352e+00 -7.422792912073453e+00 8.71010e-11 1.49139e-10 3 1.325388941582524e+00 1.325388941558217e+00 2.43074e-11 2.92484e-10 ----------------------------------------------------------------------------------------------------- 14 N 1 -1.177662620652606e+00 -1.177662620663674e+00 1.10685e-11 1.13803e-10 2 -1.215168552999243e+00 -1.215168552992931e+00 6.31162e-12 5.88587e-11 3 9.079320686836874e-01 9.079320686939679e-01 1.02806e-11 5.98422e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.124798544657492e+00 1.124798544638656e+00 1.88358e-11 3.60671e-10 2 -2.551584346183945e+00 -2.551584346122969e+00 6.09766e-11 1.59880e-10 3 -3.567395287732618e+00 -3.567395287737191e+00 4.57279e-12 1.64921e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 -3.802984657152759e+00 -3.802984657154147e+00 1.38778e-12 8.55487e-10 2 1.389206411153058e+00 1.389206411236066e+00 8.30078e-11 4.49325e-10 3 -2.127777475533030e+00 -2.127777475572486e+00 3.94560e-11 6.78288e-10 ----------------------------------------------------------------------------------------------------- 17 N 1 -3.626222420807747e+00 -3.626222420779042e+00 2.87050e-11 7.46900e-11 2 1.099036198965418e+00 1.099036199034021e+00 6.86027e-11 1.05960e-10 3 2.339055059438076e+00 2.339055059466224e+00 2.81482e-11 2.89367e-10 ----------------------------------------------------------------------------------------------------- 18 N 1 -1.786226432794696e+00 -1.786226432800821e+00 6.12421e-12 4.24207e-11 2 5.449028303644627e-01 5.449028303481468e-01 1.63159e-11 1.05875e-10 3 5.546421003633794e+00 5.546421003647124e+00 1.33298e-11 3.47621e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.632640646333332e+00 1.632640646264974e+00 6.83578e-11 1.02947e-10 2 -5.614770625092373e-01 -5.614770625106774e-01 1.44007e-12 1.60274e-11 3 -4.674084955936238e+00 -4.674084955937527e+00 1.28875e-12 3.39790e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -3.324850990781767e-01 -3.324850990824689e-01 4.29223e-12 2.31532e-10 2 -3.362700022045281e+00 -3.362700022124979e+00 7.96989e-11 3.47074e-10 3 -6.344468986759615e-01 -6.344468987471940e-01 7.12325e-11 1.87434e-09 * ----------------------------------------------------------------------------------------------------- 21 N 1 3.857005413358483e+00 3.857005413353342e+00 5.14033e-12 3.96978e-10 2 -3.085255871731965e+00 -3.085255871763520e+00 3.15548e-11 1.71700e-09 3 6.315163684412721e+00 6.315163684386969e+00 2.57518e-11 5.15339e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 1.221636988206702e+00 1.221636988171135e+00 3.55671e-11 4.46095e-10 2 7.179581480882000e-01 7.179581480901711e-01 1.97109e-12 4.64282e-10 3 -1.040859004917307e+00 -1.040859004952945e+00 3.56384e-11 3.76737e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 1.916189839458684e-01 1.916189839652407e-01 1.93723e-11 2.24240e-10 2 -3.427851490418798e+00 -3.427851490396338e+00 2.24603e-11 5.66174e-11 3 -2.997938274155639e+00 -2.997938274158998e+00 3.35865e-12 1.78904e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 -2.558050055704426e+00 -2.558050055578224e+00 1.26202e-10 1.81033e-10 2 7.461519388681756e+00 7.461519388763511e+00 8.17550e-11 1.03512e-10 3 2.656323014818824e+00 2.656323014831720e+00 1.28964e-11 1.09909e-08 * ----------------------------------------------------------------------------------------------------- 25 Ti 1 8.014586682379379e-01 8.014586681818476e-01 5.60902e-11 8.03460e-09 * 2 2.733947349105486e+00 2.733947349099711e+00 5.77449e-12 9.06297e-10 3 -2.391558114542018e+00 -2.391558114588393e+00 4.63749e-11 3.28879e-11 ----------------------------------------------------------------------------------------------------- 26 Ti 1 -3.620938645201877e+00 -3.620938645211092e+00 9.21574e-12 1.64158e-10 2 4.853683729246669e+00 4.853683729196099e+00 5.05702e-11 1.22754e-09 3 -1.121962465311135e+00 -1.121962465385256e+00 7.41212e-11 4.26510e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 -1.612626116359740e+00 -1.612626116369243e+00 9.50240e-12 5.03078e-11 2 -1.509698706908968e+00 -1.509698706893317e+00 1.56506e-11 1.48435e-10 3 4.313754700814492e+00 4.313754700796983e+00 1.75087e-11 1.94051e-10 ----------------------------------------------------------------------------------------------------- 28 N 1 1.911797544118939e+00 1.911797544112417e+00 6.52167e-12 9.50640e-12 2 -1.767281927067224e+00 -1.767281927061613e+00 5.61085e-12 2.87426e-11 3 -1.643079891297552e+00 -1.643079891306939e+00 9.38627e-12 2.45235e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -6.392348641120921e-02 -6.392348644249976e-02 3.12906e-11 7.40518e-11 2 -4.955231542189655e+00 -4.955231542158316e+00 3.13394e-11 1.98257e-10 3 -3.667184464620565e+00 -3.667184464639300e+00 1.87348e-11 4.49175e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 2.090017993476554e+00 2.090017993469281e+00 7.27374e-12 1.00643e-09 2 -1.199057271700100e-01 -1.199057271989054e-01 2.88954e-11 1.15043e-10 3 5.083187879527870e+00 5.083187879513708e+00 1.41620e-11 1.17059e-09 ----------------------------------------------------------------------------------------------------- 31 N 1 -1.699978318466331e+00 -1.699978318441363e+00 2.49687e-11 2.75336e-10 2 1.362789846511402e-01 1.362789846509229e-01 2.17382e-13 2.71529e-10 3 -2.049322287512385e+00 -2.049322287516869e+00 4.48397e-12 9.19491e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 3.395536523066414e+00 3.395536523022273e+00 4.41411e-11 4.42980e-10 2 1.805617968388232e+00 1.805617968391716e+00 3.48388e-12 8.36229e-10 3 1.865742068256597e+00 1.865742068252306e+00 4.29057e-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.