!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_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 = 4.04699993134 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -6.323164066345488e-01 -6.323164066525145e-01 1.79657e-11 3.84478e-11 2 -9.461336504105723e-01 -9.461336504138723e-01 3.30003e-12 9.40978e-11 3 -1.282704257813475e+00 -1.282704257804573e+00 8.90177e-12 1.26197e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 4.487028714736466e-01 4.487028714758686e-01 2.22200e-12 1.80940e-09 * 2 1.026810687495821e+00 1.026810687526108e+00 3.02876e-11 9.21190e-11 3 -9.936656777647196e-01 -9.936656778032891e-01 3.85695e-11 4.98723e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 5.973852508540414e-01 5.973852508594916e-01 5.45020e-12 9.28307e-11 2 -9.735873022892058e-01 -9.735873022010235e-01 8.81822e-11 1.49823e-10 3 1.210733544030951e+00 1.210733544023141e+00 7.81020e-12 7.16631e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 -7.850070689375974e-01 -7.850070689295890e-01 8.00837e-12 2.13137e-10 2 1.497379284698629e+00 1.497379284705068e+00 6.43863e-12 5.65368e-11 3 1.248659303125785e+00 1.248659303121147e+00 4.63740e-12 2.14411e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.479895796759593e-02 3.479895795336164e-02 1.42343e-11 2.96397e-10 2 -3.573224731217068e-01 -3.573224731360061e-01 1.42992e-11 1.01745e-10 3 -5.523323202834588e-01 -5.523323202780945e-01 5.36426e-12 1.08531e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 2.805339637599608e-01 2.805339637642622e-01 4.30139e-12 4.66595e-11 2 5.483951982243500e-01 5.483951982281310e-01 3.78098e-12 2.37887e-11 3 -3.282191125372418e-01 -3.282191125297194e-01 7.52243e-12 1.39115e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.186841198310357e+00 1.186841198329558e+00 1.92009e-11 3.55531e-11 2 -2.477384542793963e+00 -2.477384542811971e+00 1.80078e-11 1.01068e-10 3 -1.986624067005753e+00 -1.986624066994928e+00 1.08249e-11 2.25537e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.348154844790253e+00 -2.348154844792910e+00 2.65699e-12 1.18661e-11 2 -1.385037727169846e-01 -1.385037726676251e-01 4.93595e-11 5.16225e-09 * 3 -1.200873568130535e+00 -1.200873568098944e+00 3.15907e-11 3.04123e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -5.059381842047250e-01 -5.059381842050551e-01 3.30069e-13 6.90816e-11 2 -8.419686840483696e-01 -8.419686840209472e-01 2.74224e-11 1.54314e-10 3 -6.974706633029686e-01 -6.974706633089712e-01 6.00264e-12 1.42092e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -3.872325446532912e-01 -3.872325446573522e-01 4.06103e-12 6.69844e-11 2 1.215476830859750e+00 1.215476830851714e+00 8.03557e-12 6.63525e-11 3 -1.374008836502330e+00 -1.374008836518872e+00 1.65417e-11 2.02782e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 -6.471483717562488e-01 -6.471483718490437e-01 9.27949e-11 4.29616e-10 2 -1.888180119561794e+00 -1.888180119761947e+00 2.00153e-10 1.17639e-09 * 3 8.522998586933926e-01 8.522998587538260e-01 6.04333e-11 4.51516e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -5.953827045216347e-01 -5.953827046399914e-01 1.18357e-10 1.27718e-10 2 7.199650455999967e-01 7.199650456510857e-01 5.10889e-11 8.46514e-10 3 5.931806849106036e-01 5.931806849110690e-01 4.65405e-13 6.46048e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -7.504019847091858e-01 -7.504019847079016e-01 1.28419e-12 1.48344e-10 2 -2.046491580268897e+00 -2.046491580288306e+00 1.94094e-11 1.56902e-10 3 -3.401590813067087e+00 -3.401590813074113e+00 7.02594e-12 9.04337e-10 * ----------------------------------------------------------------------------------------------------- 14 Al 1 6.425392958626116e-01 6.425392958726927e-01 1.00810e-11 6.82779e-10 2 6.546108140116038e-01 6.546108140284879e-01 1.68840e-11 3.68029e-10 3 -4.977231395482163e-01 -4.977231395479731e-01 2.43139e-13 9.39768e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 3.269764717746281e+00 3.269764717757438e+00 1.11564e-11 2.63793e-10 2 -3.153516908125870e-01 -3.153516907860405e-01 2.65464e-11 5.42486e-11 3 1.120393926141783e+00 1.120393926176493e+00 3.47109e-11 1.07176e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 2.346176658780543e-01 2.346176658731868e-01 4.86744e-12 5.38997e-11 2 3.203091006657311e+00 3.203091006625176e+00 3.21352e-11 1.05820e-10 3 1.502409263680787e+00 1.502409263678091e+00 2.69540e-12 2.26558e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -6.047579656592043e-01 -6.047579656738318e-01 1.46275e-11 1.09783e-10 2 -3.959412202453395e-01 -3.959412202638695e-01 1.85300e-11 1.17147e-10 3 -5.001655373785121e-01 -5.001655374069990e-01 2.84869e-11 5.76611e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 5.283480609937828e-01 5.283480610052682e-01 1.14854e-11 3.89215e-11 2 9.971428342791948e-01 9.971428342843769e-01 5.18208e-12 1.65767e-10 3 -3.086553704015622e-01 -3.086553704108535e-01 9.29135e-12 1.99981e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 7.008220054026165e-01 7.008220054061350e-01 3.51852e-12 1.07203e-10 2 -3.835526890987980e-01 -3.835526891094352e-01 1.06372e-11 8.51698e-11 3 6.295413737278608e-01 6.295413737354870e-01 7.62623e-12 1.06594e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -2.287155548124026e-02 -2.287155547784425e-02 3.39601e-12 1.99808e-11 2 6.740371927300598e-01 6.740371927368483e-01 6.78846e-12 9.63418e-11 3 1.123602089135102e-01 1.123602089278895e-01 1.43793e-11 1.75658e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.642339221788514e+00 -1.642339221784579e+00 3.93530e-12 8.85978e-11 2 -1.201279283550080e+00 -1.201279283537527e+00 1.25535e-11 4.15891e-10 3 8.111927647941324e-01 8.111927648200994e-01 2.59670e-11 5.22087e-09 * ----------------------------------------------------------------------------------------------------- 22 Al 1 2.139286894915981e+00 2.139286894928009e+00 1.20277e-11 2.48392e-09 * 2 2.045107345915286e+00 2.045107345895133e+00 2.01532e-11 4.03508e-11 3 2.225435710735625e+00 2.225435710744496e+00 8.87113e-12 6.30140e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 2.907429821811613e-02 2.907429821200996e-02 6.10617e-12 5.89819e-11 2 1.611910061246102e-01 1.611910061211199e-01 3.49037e-12 4.26297e-11 3 1.868647073138799e-01 1.868647072981265e-01 1.57535e-11 2.85512e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.226654988559971e-01 -2.226654988792935e-01 2.32964e-11 2.88587e-10 2 -1.535386648620179e-01 -1.535386648531093e-01 8.90865e-12 2.85616e-10 3 4.062491732309392e-01 4.062491732325562e-01 1.61704e-12 2.48945e-11 ----------------------------------------------------------------------------------------------------- 25 Al 1 -9.165902247735984e-01 -9.165902247758079e-01 2.20945e-12 3.97899e-11 2 -8.229554091349921e-01 -8.229554091219580e-01 1.30341e-11 1.48986e-10 3 -4.805031858281943e-01 -4.805031858258361e-01 2.35817e-12 1.49654e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.545559488607002e-01 -6.545559489018603e-01 4.11601e-11 3.28411e-10 2 1.840113156163283e+00 1.840113156245339e+00 8.20555e-11 2.20483e-10 3 -1.423019163396336e+00 -1.423019163408872e+00 1.25351e-11 1.85298e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 9.018670363087038e-01 9.018670362527901e-01 5.59137e-11 4.55703e-10 2 -2.988671098057658e+00 -2.988671098041259e+00 1.63984e-11 4.83656e-10 3 1.367069362004188e+00 1.367069361985132e+00 1.90568e-11 1.31253e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.726643981502110e+00 -1.726643981513131e+00 1.10212e-11 1.33734e-10 2 1.480068982469652e+00 1.480068982466611e+00 3.04023e-12 6.64706e-11 3 4.205374720709141e-01 4.205374720933996e-01 2.24855e-11 1.88191e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -7.259663599655687e-01 -7.259663600778937e-01 1.12325e-10 4.40924e-10 2 -1.157539462385784e+00 -1.157539462468821e+00 8.30374e-11 1.74552e-10 3 6.041115829584609e-01 6.041115828910243e-01 6.74366e-11 2.95353e-09 * ----------------------------------------------------------------------------------------------------- 30 Al 1 6.556465821440924e-01 6.556465821442859e-01 1.93512e-13 1.14464e-10 2 7.933887708162682e-01 7.933887708468971e-01 3.06288e-11 4.61882e-10 3 -7.503942249228430e-01 -7.503942249005132e-01 2.23298e-11 1.57792e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 7.962809564802341e-01 7.962809564901129e-01 9.87876e-12 1.09555e-10 2 -1.071761133811377e+00 -1.071761133813937e+00 2.56017e-12 2.45490e-10 3 1.112860162341003e+00 1.112860162349057e+00 8.05356e-12 2.21227e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 7.214631107783400e-01 7.214631107838422e-01 5.50215e-12 2.12472e-10 2 1.303384621124310e+00 1.303384621122320e+00 1.98996e-12 6.23556e-10 3 1.374050839209418e+00 1.374050839194904e+00 1.45133e-11 5.12259e-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 dicontinuities. Maximum error obtained for particle = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 4.09043e-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 = N | a0 = 8.375 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -3.166586750843667e-01 -3.166586750864115e-01 2.04475e-12 1.24482e-10 2 -2.370384763542654e-01 -2.370384763878083e-01 3.35429e-11 4.30657e-11 3 -3.701381221225069e-01 -3.701381221041578e-01 1.83491e-11 5.94949e-11 ----------------------------------------------------------------------------------------------------- 2 N 1 9.528153487964178e-02 9.528153488019998e-02 5.58206e-13 1.39818e-10 2 -6.073484969751268e-01 -6.073484969704088e-01 4.71800e-12 2.90221e-10 3 -3.653866519743111e+00 -3.653866519743156e+00 4.48530e-14 5.86065e-11 ----------------------------------------------------------------------------------------------------- 3 N 1 -4.359181239212666e-01 -4.359181239304872e-01 9.22068e-12 1.96272e-10 2 -3.453516211314728e+00 -3.453516211350400e+00 3.56719e-11 1.69190e-10 3 -6.671680412059531e-01 -6.671680411893313e-01 1.66218e-11 1.21715e-10 ----------------------------------------------------------------------------------------------------- 4 N 1 -3.484471669698085e+00 -3.484471669715011e+00 1.69260e-11 3.26583e-11 2 4.197991375641930e-01 4.197991375656364e-01 1.44340e-12 6.59720e-11 3 -5.036027586162939e-01 -5.036027586166297e-01 3.35842e-13 1.76319e-10 ----------------------------------------------------------------------------------------------------- 5 N 1 -1.174242064666084e+00 -1.174242064672770e+00 6.68576e-12 8.90850e-11 2 -1.461771056957827e+00 -1.461771056962848e+00 5.02132e-12 1.21356e-11 3 -1.463710523620723e+00 -1.463710523623204e+00 2.48135e-12 4.32618e-11 ----------------------------------------------------------------------------------------------------- 6 N 1 1.691348796453811e+00 1.691348796443371e+00 1.04403e-11 6.00102e-11 2 -9.278622965544415e-01 -9.278622965601919e-01 5.75040e-12 4.43725e-11 3 -2.357956239303546e+00 -2.357956239302838e+00 7.08766e-13 8.46345e-12 ----------------------------------------------------------------------------------------------------- 7 N 1 1.571160261711471e-01 1.571160261629221e-01 8.22500e-12 2.89682e-11 2 3.336484780016259e-01 3.336484779870540e-01 1.45719e-11 6.18887e-11 3 -2.251585647976498e+00 -2.251585647987028e+00 1.05302e-11 2.27005e-10 ----------------------------------------------------------------------------------------------------- 8 N 1 2.146033902153994e+00 2.146033902117182e+00 3.68114e-11 4.21259e-10 2 -4.229862370008620e+00 -4.229862370017763e+00 9.14291e-12 7.19824e-11 3 2.544176697052219e+00 2.544176697066693e+00 1.44733e-11 5.34772e-11 ----------------------------------------------------------------------------------------------------- 9 N 1 -7.826309841950385e-01 -7.826309842061001e-01 1.10616e-11 1.32682e-10 2 -8.886489531604713e-01 -8.886489531648226e-01 4.35130e-12 1.70483e-10 3 -1.312240535147296e+00 -1.312240535133314e+00 1.39828e-11 6.10618e-11 ----------------------------------------------------------------------------------------------------- 10 N 1 -2.105837113307302e+00 -2.105837113325195e+00 1.78932e-11 1.10056e-10 2 1.097966853760807e+00 1.097966853757591e+00 3.21609e-12 1.69436e-10 3 -8.309702871670461e-01 -8.309702871610349e-01 6.01119e-12 8.19634e-11 ----------------------------------------------------------------------------------------------------- 11 N 1 6.929439791935553e-01 6.929439792283968e-01 3.48415e-11 1.63843e-10 2 1.905426168838376e+00 1.905426168838836e+00 4.59632e-13 2.23253e-11 3 4.227280299908067e-01 4.227280299796237e-01 1.11830e-11 3.40844e-10 ----------------------------------------------------------------------------------------------------- 12 N 1 -9.223026710236655e-01 -9.223026709931885e-01 3.04770e-11 2.22170e-10 2 1.701213011861957e+00 1.701213011862478e+00 5.21139e-13 5.50862e-11 3 -7.481295469080587e-01 -7.481295469216455e-01 1.35868e-11 1.27529e-10 ----------------------------------------------------------------------------------------------------- 13 N 1 3.891098823665576e+00 3.891098823665318e+00 2.58016e-13 2.92914e-10 2 -1.956796709501354e+00 -1.956796709501765e+00 4.11227e-13 8.92411e-11 3 -5.407835293113894e-01 -5.407835293107724e-01 6.16951e-13 1.05255e-10 ----------------------------------------------------------------------------------------------------- 14 N 1 1.857474791638402e+00 1.857474791633195e+00 5.20695e-12 1.56952e-11 2 9.563977281260962e-01 9.563977281251249e-01 9.71334e-13 4.71532e-10 3 -1.093182096271115e+00 -1.093182096286251e+00 1.51352e-11 3.13497e-09 * ----------------------------------------------------------------------------------------------------- 15 N 1 -6.499714164880006e-01 -6.499714164741804e-01 1.38202e-11 8.84850e-11 2 3.068697905840277e+00 3.068697905825270e+00 1.50071e-11 1.83195e-10 3 -4.003070213475778e+00 -4.003070213486618e+00 1.08402e-11 3.00124e-10 ----------------------------------------------------------------------------------------------------- 16 N 1 1.763210507670630e+00 1.763210507663292e+00 7.33813e-12 9.33780e-11 2 -1.785422732947039e+00 -1.785422732922120e+00 2.49192e-11 7.33723e-10 * 3 3.664530662257121e-01 3.664530662467690e-01 2.10569e-11 1.15100e-10 ----------------------------------------------------------------------------------------------------- 17 N 1 -1.165393474120753e+00 -1.165393474138236e+00 1.74831e-11 4.41542e-11 2 -2.367872106737700e+00 -2.367872106740409e+00 2.70894e-12 8.66343e-11 3 3.069995599664860e-02 3.069995598969271e-02 6.95588e-12 1.42544e-10 ----------------------------------------------------------------------------------------------------- 18 N 1 1.421704362476138e+00 1.421704362486310e+00 1.01723e-11 1.97705e-10 2 4.141721878980359e+00 4.141721878974534e+00 5.82556e-12 3.24635e-09 * 3 9.857112772443668e-01 9.857112772487137e-01 4.34686e-12 9.77941e-11 ----------------------------------------------------------------------------------------------------- 19 N 1 2.080881777429207e+00 2.080881777422782e+00 6.42464e-12 3.67000e-11 2 -8.728404326462242e-01 -8.728404326134253e-01 3.27990e-11 3.20400e-10 3 3.591485435882981e-01 3.591485435964173e-01 8.11928e-12 3.70165e-10 ----------------------------------------------------------------------------------------------------- 20 N 1 -1.565771938341118e+00 -1.565771938344138e+00 3.02025e-12 1.18689e-10 2 2.138051372416519e+00 2.138051372437589e+00 2.10703e-11 1.53242e-10 3 1.822172254568494e+00 1.822172254577443e+00 8.94906e-12 1.39485e-10 ----------------------------------------------------------------------------------------------------- 21 N 1 -5.297944328479699e-01 -5.297944328562765e-01 8.30658e-12 2.14267e-10 2 -2.318938342764799e+00 -2.318938342814932e+00 5.01328e-11 2.91965e-10 3 -5.757394485298523e-02 -5.757394485123996e-02 1.74527e-12 9.70022e-11 ----------------------------------------------------------------------------------------------------- 22 N 1 8.445053993059348e-01 8.445053993077429e-01 1.80811e-12 1.86487e-11 2 5.884011031614115e-01 5.884011031684412e-01 7.02971e-12 7.39103e-11 3 1.334686589248161e+00 1.334686589217775e+00 3.03861e-11 8.92406e-11 ----------------------------------------------------------------------------------------------------- 23 N 1 1.278404331024070e+00 1.278404331014209e+00 9.86122e-12 8.99449e-11 2 -1.158965711550926e+00 -1.158965711555884e+00 4.95737e-12 9.25979e-11 3 5.677033508387961e-01 5.677033508378634e-01 9.32698e-13 8.26617e-12 ----------------------------------------------------------------------------------------------------- 24 N 1 -1.801778513364923e+00 -1.801778513376173e+00 1.12499e-11 1.19912e-10 2 -9.009005912659284e-01 -9.009005913213479e-01 5.54196e-11 1.98029e-10 3 8.438150669566771e-01 8.438150669643898e-01 7.71272e-12 9.39750e-11 ----------------------------------------------------------------------------------------------------- 25 N 1 -1.944329984103592e+00 -1.944329984100942e+00 2.64988e-12 1.74650e-10 2 -9.384087274863380e-01 -9.384087274494629e-01 3.68751e-11 3.89337e-10 3 1.807154585923652e+00 1.807154585907152e+00 1.64995e-11 2.56123e-10 ----------------------------------------------------------------------------------------------------- 26 N 1 5.328702066610383e-01 5.328702066638468e-01 2.80842e-12 4.43660e-11 2 1.284913214301765e+00 1.284913214310587e+00 8.82205e-12 1.24193e-10 3 2.236870832991759e+00 2.236870832958320e+00 3.34395e-11 9.50089e-11 ----------------------------------------------------------------------------------------------------- 27 N 1 -1.213018121181384e+00 -1.213018121182429e+00 1.04428e-12 3.00757e-10 2 -2.835526243552077e+00 -2.835526243552865e+00 7.87814e-13 4.13034e-11 3 2.195159163308568e+00 2.195159163309274e+00 7.06102e-13 1.04680e-10 ----------------------------------------------------------------------------------------------------- 28 N 1 -1.711237068559394e+00 -1.711237068571217e+00 1.18228e-11 1.34606e-11 2 1.292514238228204e+00 1.292514238245525e+00 1.73217e-11 8.10680e-11 3 4.110110807133786e-01 4.110110807036644e-01 9.71423e-12 1.13318e-11 ----------------------------------------------------------------------------------------------------- 29 N 1 -1.560280742080644e-01 -1.560280741618032e-01 4.62611e-11 1.49427e-10 2 3.765562138750625e+00 3.765562138773443e+00 2.28177e-11 5.28710e-10 3 1.268609119072074e+00 1.268609119006183e+00 6.58911e-11 5.34451e-10 ----------------------------------------------------------------------------------------------------- 30 N 1 1.185321094134850e+00 1.185321094145576e+00 1.07261e-11 1.96659e-10 2 2.699524429453336e+00 2.699524429453493e+00 1.56763e-13 8.15534e-11 3 7.149603836910888e-01 7.149603837649549e-01 7.38660e-11 8.80372e-11 ----------------------------------------------------------------------------------------------------- 31 N 1 1.041428305840207e+00 1.041428305844570e+00 4.36295e-12 5.92864e-11 2 -1.862925982286864e+00 -1.862925982286348e+00 5.16254e-13 1.81060e-10 3 8.576486505107352e-01 8.576486505152688e-01 4.53360e-12 1.37448e-10 ----------------------------------------------------------------------------------------------------- 32 N 1 -7.202395135871957e-01 -7.202395136034245e-01 1.62288e-11 4.12128e-10 2 3.410807782779181e+00 3.410807782778436e+00 7.44738e-13 9.09317e-12 3 1.085269357800868e+00 1.085269357802394e+00 1.52611e-12 5.80025e-12 ----------------------------------------------------------------------------------------------------- * 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 dicontinuities. Maximum error obtained for particle = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 2.96492e-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 = 4.12269592285 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 2.117822575245152e-01 2.117822575607738e-01 3.62586e-11 7.84620e-11 2 8.980091328884265e-02 8.980091328363321e-02 5.20944e-12 3.47784e-10 3 2.880259119301625e-01 2.880259119602704e-01 3.01080e-11 1.11998e-10 ----------------------------------------------------------------------------------------------------- 2 Ti 1 9.688690884923336e-02 9.688690889344789e-02 4.42145e-11 2.61699e-09 * 2 -4.172071937359542e-01 -4.172071937646304e-01 2.86762e-11 1.34022e-10 3 -1.149668474750510e+00 -1.149668474665970e+00 8.45402e-11 3.90995e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 1.426718508535141e+00 1.426718508551980e+00 1.68392e-11 7.65028e-10 2 -5.346265035870198e-01 -5.346265035275994e-01 5.94204e-11 8.93447e-10 3 -1.445107153234974e+00 -1.445107153237080e+00 2.10654e-12 5.71727e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -1.014172977822732e+00 -1.014172977775957e+00 4.67748e-11 2.64529e-10 2 -1.540530056818073e+00 -1.540530056779610e+00 3.84628e-11 8.86544e-11 3 2.067968287153216e+00 2.067968287063465e+00 8.97518e-11 1.12847e-09 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -9.205976956294033e-01 -9.205976956781325e-01 4.87292e-11 1.27257e-10 2 -4.228524507382391e-01 -4.228524507345902e-01 3.64886e-12 4.56830e-11 3 2.894796844063886e-01 2.894796844399069e-01 3.35183e-11 5.43874e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 9.715960846371104e-01 9.715960846360233e-01 1.08713e-12 1.57737e-09 2 6.008493099800862e-01 6.008493099894485e-01 9.36229e-12 1.70863e-10 3 -4.768627367274187e-01 -4.768627367489764e-01 2.15576e-11 2.87677e-10 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -7.272129196399535e-01 -7.272129196370278e-01 2.92566e-12 1.66701e-10 2 4.962314094971441e-01 4.962314094451636e-01 5.19805e-11 1.63568e-10 3 2.415604000915029e-01 2.415604001305259e-01 3.90230e-11 2.27925e-09 ----------------------------------------------------------------------------------------------------- 8 Ti 1 4.112397640818096e-01 4.112397640539306e-01 2.78790e-11 2.36218e-10 2 -3.394657184030361e-01 -3.394657184109036e-01 7.86748e-12 3.03412e-10 3 1.313490498981650e+00 1.313490498960749e+00 2.09002e-11 5.73946e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 5.988859342153074e-01 5.988859342248100e-01 9.50251e-12 1.30991e-10 2 1.501860967676510e+00 1.501860967672710e+00 3.79963e-12 8.67393e-11 3 -6.236041037752532e-01 -6.236041037666893e-01 8.56393e-12 1.90465e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -3.360348246490923e-01 -3.360348246444844e-01 4.60787e-12 6.14472e-10 2 -6.390707376766698e-01 -6.390707376878088e-01 1.11390e-11 3.67127e-10 3 9.801865077957435e-01 9.801865078135177e-01 1.77742e-11 1.28843e-10 ----------------------------------------------------------------------------------------------------- 11 Ti 1 2.481450324258138e-01 2.481450324185424e-01 7.27138e-12 2.64436e-10 2 9.956988741329077e-01 9.956988743642745e-01 2.31367e-10 1.40918e-09 3 -2.789543135284552e+00 -2.789543135342746e+00 5.81943e-11 6.02291e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 1.159534502727109e-02 1.159534505409700e-02 2.68259e-11 4.60926e-10 2 2.061198787047685e-02 2.061198785652428e-02 1.39526e-11 6.46257e-10 3 -4.834289209600492e-01 -4.834289209841675e-01 2.41183e-11 2.62667e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -1.392648318133372e+00 -1.392648318142806e+00 9.43401e-12 2.72118e-09 * 2 -1.154467773458095e+00 -1.154467773491394e+00 3.32985e-11 1.95600e-10 3 -1.773685104756509e+00 -1.773685104795685e+00 3.91769e-11 2.89864e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 4.734816234513464e-01 4.734816234445504e-01 6.79595e-12 3.69480e-10 2 1.625030030520739e-01 1.625030029779056e-01 7.41683e-11 3.25550e-09 * 3 2.876204047987180e-02 2.876204045069625e-02 2.91755e-11 3.73687e-10 ----------------------------------------------------------------------------------------------------- 15 Ti 1 7.881533245247420e-01 7.881533245042022e-01 2.05398e-11 9.63365e-10 2 6.958663528647252e-02 6.958663531039885e-02 2.39263e-11 1.53660e-10 3 6.793476061214536e-01 6.793476061468530e-01 2.53993e-11 2.99571e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -5.673978888928027e-01 -5.673978888591156e-01 3.36872e-11 8.81228e-10 2 7.342532635200806e-01 7.342532635004645e-01 1.96161e-11 1.68611e-10 3 2.195502665832933e-01 2.195502665351492e-01 4.81441e-11 5.07396e-11 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -3.323517144028056e-01 -3.323517143779399e-01 2.48658e-11 2.06709e-10 2 6.104884583586574e-01 6.104884583582422e-01 4.15223e-13 1.69754e-10 3 1.000930537961590e+00 1.000930537949295e+00 1.22959e-11 1.83954e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -1.175726409463544e+00 -1.175726409286288e+00 1.77256e-10 1.45018e-09 2 -3.262611534923212e+00 -3.262611534978970e+00 5.57585e-11 1.81157e-09 3 1.199861466595778e+00 1.199861466971279e+00 3.75501e-10 1.21965e-09 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -2.309620979187209e-01 -2.309620979073024e-01 1.14185e-11 4.20900e-11 2 2.955843704583753e-01 2.955843704716130e-01 1.32377e-11 3.99319e-10 3 -3.655185696194043e-01 -3.655185695341364e-01 8.52679e-11 1.73782e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -1.948233824909959e-01 -1.948233826801802e-01 1.89184e-10 9.22119e-09 * 2 -2.072747186111737e+00 -2.072747186031563e+00 8.01741e-11 1.86267e-10 3 4.407675257572486e-01 4.407675257405563e-01 1.66924e-11 2.52631e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 -6.351124108157935e-01 -6.351124107659013e-01 4.98922e-11 6.07308e-10 2 4.060196970284753e-01 4.060196970470639e-01 1.85886e-11 1.00913e-09 3 -1.796419407789761e+00 -1.796419407956725e+00 1.66964e-10 1.84410e-09 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -4.381215655402849e-01 -4.381215655435320e-01 3.24712e-12 4.91442e-10 2 -4.880904421725075e-01 -4.880904421826293e-01 1.01217e-11 9.83285e-11 3 2.140913283166589e-01 2.140913283281476e-01 1.14888e-11 3.64318e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 4.024845440529115e-01 4.024845440597410e-01 6.82954e-12 1.04919e-10 2 2.526630257883525e-01 2.526630257921318e-01 3.77925e-12 1.92287e-10 3 9.230780125172456e-01 9.230780125086893e-01 8.55638e-12 1.75367e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 -8.972444191845870e-01 -8.972444191773774e-01 7.20957e-12 1.56873e-10 2 -2.036817711562383e+00 -2.036817711555320e+00 7.06368e-12 6.28735e-10 3 8.396634029300115e-01 8.396634030602609e-01 1.30249e-10 1.36168e-09 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -1.259113411394568e+00 -1.259113411376685e+00 1.78830e-11 4.85551e-10 2 1.548047587574780e+00 1.548047587615476e+00 4.06957e-11 5.23492e-10 3 -2.207296142225004e+00 -2.207296142213341e+00 1.16636e-11 1.24917e-09 ----------------------------------------------------------------------------------------------------- 26 Ti 1 -1.324007232630106e+00 -1.324007232557465e+00 7.26403e-11 6.33612e-10 2 1.981122662017690e+00 1.981122662034383e+00 1.66924e-11 1.39877e-10 3 5.666601456542085e-01 5.666601457335234e-01 7.93149e-11 1.62361e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 1.672900033493137e+00 1.672900033437752e+00 5.53855e-11 4.10415e-10 2 1.182436141814389e-01 1.182436141774738e-01 3.96512e-12 7.39039e-10 3 1.964973373003660e+00 1.964973372996626e+00 7.03371e-12 4.57643e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 3.982489464858816e-01 3.982489465271319e-01 4.12503e-11 6.52794e-10 2 5.789591284953837e-01 5.789591285108930e-01 1.55094e-11 1.56146e-11 3 -3.651777742325751e-01 -3.651777742284585e-01 4.11654e-12 1.48929e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 1.568458787494594e+00 1.568458787549477e+00 5.48834e-11 6.15659e-11 2 1.274125236574282e-01 1.274125236118756e-01 4.55526e-11 8.57731e-10 3 -1.963560402982755e+00 -1.963560402926290e+00 5.64655e-11 1.03445e-09 ----------------------------------------------------------------------------------------------------- 30 Ti 1 3.406349808076294e-02 3.406349809204143e-02 1.12785e-11 2.20650e-09 2 5.573368602073140e-01 5.573368602001747e-01 7.13929e-12 1.01501e-09 3 6.090924297228786e-01 6.090924296994039e-01 2.34747e-11 4.23038e-11 ----------------------------------------------------------------------------------------------------- 31 Ti 1 1.789195930270241e+00 1.789195930290255e+00 2.00144e-11 8.56479e-11 2 1.168946531516643e+00 1.168946531524215e+00 7.57239e-12 4.78260e-11 3 9.124399348571417e-01 9.124399348435439e-01 1.35978e-11 1.77162e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 3.416907454589443e-01 3.416907456908770e-01 2.31933e-10 3.42848e-10 2 5.922664855977942e-01 5.922664856122137e-01 1.44196e-11 4.60861e-11 3 6.599425654790619e-01 6.599425656259925e-01 1.46931e-10 6.80911e-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 dicontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 2.31351e-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. MIXED STRUCTURE -- Species = Al N Ti | a0 = 3.78757716384 | (Configuration in file "config-AlNTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 1.151099657240770e+00 1.151099657228420e+00 1.23492e-11 6.49782e-11 2 -5.852068261029653e-01 -5.852068260924936e-01 1.04716e-11 1.17005e-10 3 6.189488975981137e-01 6.189488975968342e-01 1.27942e-12 4.62661e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 3.993472989364921e+00 3.993472989352505e+00 1.24163e-11 5.55775e-10 2 -4.411629878198665e+00 -4.411629878135911e+00 6.27542e-11 1.42619e-09 3 -3.258570817486885e+00 -3.258570817375402e+00 1.11483e-10 4.27562e-09 * ----------------------------------------------------------------------------------------------------- 3 N 1 -2.520763694406720e+00 -2.520763694394319e+00 1.24016e-11 1.37562e-10 2 2.464301446073059e+00 2.464301446031353e+00 4.17057e-11 5.52367e-10 3 1.835578472449957e+00 1.835578472473764e+00 2.38065e-11 1.59021e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -2.657125193830685e+00 -2.657125193841061e+00 1.03753e-11 4.61129e-11 2 -8.001450533451903e-01 -8.001450533852399e-01 4.00496e-11 6.75312e-11 3 1.361379179264474e+00 1.361379179271732e+00 7.25797e-12 3.67728e-11 ----------------------------------------------------------------------------------------------------- 5 N 1 -1.511223270121055e-01 -1.511223270037431e-01 8.36239e-12 1.16209e-10 2 2.737081311899566e+00 2.737081311899483e+00 8.34888e-14 2.49469e-10 3 -2.595226507065206e+00 -2.595226507082073e+00 1.68670e-11 3.23790e-10 ----------------------------------------------------------------------------------------------------- 6 Ti 1 -1.815423136689379e+00 -1.815423136671676e+00 1.77027e-11 2.37109e-10 2 7.640668871103843e-01 7.640668871296189e-01 1.92346e-11 1.04308e-10 3 1.066860037122274e+00 1.066860037138814e+00 1.65401e-11 2.77957e-10 ----------------------------------------------------------------------------------------------------- 7 N 1 -4.020083774852099e-01 -4.020083774664309e-01 1.87790e-11 3.50824e-11 2 -4.488453975592473e-01 -4.488453975347030e-01 2.45443e-11 1.52520e-10 3 3.019798126055631e-01 3.019798125821042e-01 2.34588e-11 1.89305e-09 * ----------------------------------------------------------------------------------------------------- 8 Ti 1 3.877548548056772e+00 3.877548548085853e+00 2.90816e-11 1.00714e-09 2 -2.369020233406890e+00 -2.369020233414725e+00 7.83551e-12 1.62936e-10 3 -2.480834940933375e+00 -2.480834941029368e+00 9.59934e-11 9.16045e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -1.646373256631558e+00 -1.646373256645107e+00 1.35494e-11 3.37698e-10 2 2.514927600860735e+00 2.514927600837744e+00 2.29905e-11 4.27444e-10 3 -6.975910488562742e-01 -6.975910488440963e-01 1.21779e-11 9.26933e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 1.884273968896484e-01 1.884273969258657e-01 3.62174e-11 9.45981e-11 2 -9.946226362817243e-01 -9.946226362857130e-01 3.98870e-12 8.35850e-11 3 1.571043999377485e+00 1.571043999357800e+00 1.96849e-11 1.13442e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -8.369177467329159e-01 -8.369177467042356e-01 2.86803e-11 2.18448e-09 * 2 6.245516925829548e+00 6.245516925841594e+00 1.20464e-11 6.05809e-11 3 -9.537747325833493e-01 -9.537747325517073e-01 3.16420e-11 4.71820e-09 * ----------------------------------------------------------------------------------------------------- 12 N 1 -7.888846199126665e-01 -7.888846199117472e-01 9.19265e-13 2.13529e-10 2 -1.267452235634216e+00 -1.267452235644292e+00 1.00757e-11 7.71272e-12 3 -3.198095061607063e+00 -3.198095061596411e+00 1.06519e-11 3.03317e-11 ----------------------------------------------------------------------------------------------------- 13 N 1 -2.556140256756439e+00 -2.556140256763975e+00 7.53575e-12 1.10838e-10 2 1.087702676787889e-01 1.087702676363333e-01 4.24557e-11 1.39644e-10 3 -9.850345199382091e-01 -9.850345198721422e-01 6.60669e-11 3.85431e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -9.264295707212959e-01 -9.264295707442862e-01 2.29903e-11 2.01915e-11 2 -2.064598074425805e+00 -2.064598074427738e+00 1.93312e-12 1.34752e-10 3 1.010972639441255e+00 1.010972639442897e+00 1.64224e-12 3.36102e-11 ----------------------------------------------------------------------------------------------------- 15 N 1 1.316891628468828e+00 1.316891628445500e+00 2.33280e-11 3.54154e-11 2 2.200314450499012e+00 2.200314450441428e+00 5.75846e-11 7.25511e-10 3 -1.349716156825329e+00 -1.349716156837223e+00 1.18938e-11 2.60300e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 -8.738536816696449e-01 -8.738536816633543e-01 6.29063e-12 1.88392e-10 2 1.525364240235584e+00 1.525364240231676e+00 3.90843e-12 2.50009e-10 3 -2.621838020084673e+00 -2.621838020082032e+00 2.64055e-12 1.58842e-11 ----------------------------------------------------------------------------------------------------- 17 Ti 1 1.964865155142251e+00 1.964865155126092e+00 1.61591e-11 1.03027e-10 2 -6.871135545007073e-01 -6.871135544703180e-01 3.03894e-11 5.00814e-10 3 -6.967929542775876e-01 -6.967929542447878e-01 3.27998e-11 2.30354e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 2.480912477752363e+00 2.480912477637033e+00 1.15331e-10 5.25253e-10 2 -6.231994254875751e+00 -6.231994254878628e+00 2.87681e-12 2.04257e-09 * 3 3.892246572505936e+00 3.892246572490704e+00 1.52318e-11 1.47595e-09 ----------------------------------------------------------------------------------------------------- 19 Ti 1 4.502167400715174e-01 4.502167401380076e-01 6.64902e-11 3.94179e-10 2 2.038387376146810e+00 2.038387376137563e+00 9.24727e-12 1.56481e-10 3 -8.658299462760839e-01 -8.658299462879510e-01 1.18671e-11 9.16658e-11 ----------------------------------------------------------------------------------------------------- 20 Ti 1 6.987299081897193e-01 6.987299081389718e-01 5.07474e-11 9.47831e-11 2 -2.691826256797621e-01 -2.691826257136467e-01 3.38845e-11 4.65029e-11 3 3.942579110462099e-01 3.942579110391886e-01 7.02133e-12 2.33023e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 2.690232485582322e+00 2.690232485587433e+00 5.11147e-12 8.49238e-10 2 9.036887933423858e-01 9.036887933389872e-01 3.39861e-12 5.03063e-10 3 8.692145715575125e-01 8.692145715969356e-01 3.94231e-11 3.12932e-10 ----------------------------------------------------------------------------------------------------- 22 N 1 -1.273542655998356e+00 -1.273542656112997e+00 1.14640e-10 3.83613e-10 2 6.769668525927355e-01 6.769668525949291e-01 2.19358e-12 6.45720e-10 3 1.449309604855315e+00 1.449309604847721e+00 7.59326e-12 6.95504e-10 ----------------------------------------------------------------------------------------------------- 23 N 1 -6.439681907673797e-01 -6.439681907808346e-01 1.34549e-11 1.80687e-10 2 -2.733215633319063e+00 -2.733215633329817e+00 1.07545e-11 2.99076e-11 3 9.711711775500922e-01 9.711711775594428e-01 9.35063e-12 1.25690e-10 ----------------------------------------------------------------------------------------------------- 24 N 1 -3.355964117962213e+00 -3.355964117954525e+00 7.68763e-12 2.43694e-10 2 1.103278726890407e+00 1.103278726929389e+00 3.89826e-11 1.58118e-10 3 3.894860781826791e-01 3.894860781919837e-01 9.30461e-12 1.59291e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.947786978150600e+00 -3.947786978136148e+00 1.44516e-11 5.40182e-10 2 4.659269287141994e+00 4.659269287177217e+00 3.52234e-11 1.02638e-10 3 -6.003263191720293e-01 -6.003263191734777e-01 1.44840e-12 1.79565e-10 ----------------------------------------------------------------------------------------------------- 26 N 1 4.656786268036051e+00 4.656786267991133e+00 4.49187e-11 2.65457e-10 2 -8.602820985788244e-01 -8.602820985786940e-01 1.30451e-13 5.14474e-11 3 1.108513747251144e-01 1.108513746916384e-01 3.34760e-11 1.48897e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 -9.824350378004977e-01 -9.824350377933904e-01 7.10731e-12 4.60912e-10 2 -2.349787723122025e-01 -2.349787722823159e-01 2.98866e-11 2.40392e-10 3 2.161762907895401e+00 2.161762907914156e+00 1.87557e-11 9.14793e-11 ----------------------------------------------------------------------------------------------------- 28 N 1 -7.970946784245154e-01 -7.970946784455474e-01 2.10320e-11 1.13741e-10 2 -1.788742847899805e+00 -1.788742847964134e+00 6.43294e-11 3.16043e-10 3 1.062054096201867e+00 1.062054096213621e+00 1.17546e-11 5.85345e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.842918867930285e+00 -2.842918867936199e+00 5.91349e-12 7.93460e-10 2 -4.981171717707525e+00 -4.981171717704028e+00 3.49676e-12 1.04426e-10 3 -3.331578742384097e+00 -3.331578742355983e+00 2.81135e-11 5.38257e-09 * ----------------------------------------------------------------------------------------------------- 30 Al 1 3.734739921649754e+00 3.734739921680580e+00 3.08256e-11 1.76821e-10 2 3.749854756377845e+00 3.749854756379836e+00 1.99085e-12 1.39713e-10 3 -2.214099083915281e+00 -2.214099083912753e+00 2.52776e-12 8.18048e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 4.098693336326125e+00 4.098693336433662e+00 1.07537e-10 2.88022e-10 2 -5.069483571266526e+00 -5.069483571307146e+00 4.06200e-11 4.97021e-07 * 3 4.395006627848087e+00 4.395006627875508e+00 2.74207e-11 9.08527e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 -2.283864123888577e+00 -2.283864123873303e+00 1.52736e-11 1.42777e-10 2 4.105896488416010e+00 4.105896488464110e+00 4.80993e-11 6.07741e-10 3 2.387184891178108e+00 2.387184891264926e+00 8.68181e-11 2.34454e-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 dicontinuities. Maximum error obtained for particle = 13, direction = 2: |F_model - F_numer| error = ----------------------- = 3.90324e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.31351e-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 2.31351e-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.