!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002 Supported species : Ar Ne 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 = Ar | a0 = 5.23518657684 | (Configuration in file "config-Ar.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ar 1 -6.762657310553881e+01 -6.762657310552960e+01 9.20863e-12 8.49383e-11 2 -1.135308482037454e+02 -1.135308482037590e+02 1.35287e-11 1.68512e-10 3 -1.181412323925546e+02 -1.181412323925236e+02 3.09228e-11 1.23819e-10 ----------------------------------------------------------------------------------------------------- 2 Ar 1 -1.031533240632127e+02 -1.031533240631867e+02 2.59632e-11 1.89488e-10 2 1.529703522767288e+02 1.529703522767080e+02 2.07763e-11 5.05764e-10 3 -1.512982514929010e+02 -1.512982514929924e+02 9.13190e-11 1.09537e-10 ----------------------------------------------------------------------------------------------------- 3 Ar 1 -1.369702669615014e+01 -1.369702669613814e+01 1.19957e-11 8.16858e-11 2 -1.630025496565418e+02 -1.630025496566268e+02 8.50662e-11 2.42011e-10 3 -1.726274439411591e+01 -1.726274439416153e+01 4.56275e-11 2.26784e-10 ----------------------------------------------------------------------------------------------------- 4 Ar 1 -9.493821712564403e+01 -9.493821712561302e+01 3.10081e-11 6.64784e-11 2 7.052572083212780e+01 7.052572083236691e+01 2.39112e-10 3.61609e-10 3 6.299372158548477e+01 6.299372158545822e+01 2.65530e-11 2.27331e-10 ----------------------------------------------------------------------------------------------------- 5 Ar 1 1.496657508021399e+02 1.496657508021535e+02 1.35287e-11 2.09752e-10 2 -2.432662660374616e+02 -2.432662660374374e+02 2.42153e-11 9.68328e-11 3 -6.487958374138465e+01 -6.487958374126393e+01 1.20721e-10 4.31641e-10 ----------------------------------------------------------------------------------------------------- 6 Ar 1 7.020438698652667e+01 7.020438698656022e+01 3.35518e-11 5.13722e-11 2 1.088811853111308e+01 1.088811853104585e+01 6.72351e-11 7.79021e-11 3 -1.048042044172269e+02 -1.048042044172587e+02 3.18181e-11 1.12095e-10 ----------------------------------------------------------------------------------------------------- 7 Ar 1 1.011208080071569e+02 1.011208080074589e+02 3.01981e-10 2.79471e-10 2 -3.365455709757922e+02 -3.365455709759262e+02 1.33980e-10 2.98087e-10 3 -2.865467556952824e+02 -2.865467556953117e+02 2.93312e-11 2.54971e-09 * ----------------------------------------------------------------------------------------------------- 8 Ar 1 -9.428142065057199e+01 -9.428142065055724e+01 1.47509e-11 1.83491e-10 2 -1.116159848260729e+02 -1.116159848261255e+02 5.26370e-11 4.00917e-10 3 -5.495515372755571e+01 -5.495515372760931e+01 5.36033e-11 1.81259e-10 ----------------------------------------------------------------------------------------------------- 9 Ar 1 -1.303364162047419e+02 -1.303364162047833e+02 4.13820e-11 1.84713e-10 2 -1.665459186297471e+02 -1.665459186296923e+02 5.48255e-11 1.67773e-10 3 -2.915716971495567e+02 -2.915716971495488e+02 7.90124e-12 2.69210e-10 ----------------------------------------------------------------------------------------------------- 10 Ar 1 -1.393185956548662e+01 -1.393185956540395e+01 8.26770e-11 3.72273e-10 2 2.514857629173876e+02 2.514857629173805e+02 7.10543e-12 1.92557e-10 3 -2.566808341035282e+02 -2.566808341034962e+02 3.19460e-11 1.08059e-10 ----------------------------------------------------------------------------------------------------- 11 Ar 1 -8.621295740941666e+01 -8.621295740945672e+01 4.00604e-11 6.37925e-10 2 -1.544659270436825e+02 -1.544659270437149e+02 3.24576e-11 6.42871e-10 3 1.407064683139069e+02 1.407064683139554e+02 4.85443e-11 6.28916e-10 ----------------------------------------------------------------------------------------------------- 12 Ar 1 -1.821502670061486e+02 -1.821502670063899e+02 2.41357e-10 6.54779e-10 2 2.194365312573307e+02 2.194365312573618e+02 3.11502e-11 5.02553e-10 3 1.620141962909100e+02 1.620141962910013e+02 9.13190e-11 2.18193e-10 ----------------------------------------------------------------------------------------------------- 13 Ar 1 -4.783098295254020e+01 -4.783098295252589e+01 1.43174e-11 1.10251e-09 2 -1.266569140035292e+02 -1.266569140035231e+02 6.03961e-12 2.52683e-10 3 -4.758732898925609e+02 -4.758732898924113e+02 1.49669e-10 1.63539e-10 ----------------------------------------------------------------------------------------------------- 14 Ar 1 1.101048955108745e+02 1.101048955108666e+02 7.92966e-12 2.86491e-11 2 1.327802895226335e+02 1.327802895226868e+02 5.33191e-11 5.46834e-10 3 -1.022190861552047e+02 -1.022190861552698e+02 6.51141e-11 7.25881e-09 * ----------------------------------------------------------------------------------------------------- 15 Ar 1 4.119164281706894e+02 4.119164281705989e+02 9.04947e-11 2.65970e-10 2 -1.059652952600381e+02 -1.059652952600357e+02 2.37321e-12 8.19355e-10 3 5.841735235998890e+01 5.841735236000179e+01 1.28821e-11 1.06959e-09 ----------------------------------------------------------------------------------------------------- 16 Ar 1 3.954246576097831e+01 3.954246576106765e+01 8.93365e-11 1.50575e-09 2 3.496546934171586e+02 3.496546934172742e+02 1.15620e-10 2.13674e-10 3 1.392888793505052e+02 1.392888793505825e+02 7.73070e-11 2.37634e-10 ----------------------------------------------------------------------------------------------------- 17 Ar 1 -1.531997675104256e+02 -1.531997675104204e+02 5.17275e-12 7.73639e-10 2 -8.098508644433841e+01 -8.098508644425347e+01 8.49383e-11 4.85272e-10 3 -4.926575250631232e+01 -4.926575250641537e+01 1.03043e-10 2.46061e-10 ----------------------------------------------------------------------------------------------------- 18 Ar 1 -7.540402907082908e+01 -7.540402907079257e+01 3.65077e-11 2.55682e-10 2 9.479963359508983e+01 9.479963359517377e+01 8.39435e-11 1.07700e-09 3 6.855292259967011e+01 6.855292259958163e+01 8.84768e-11 1.43558e-10 ----------------------------------------------------------------------------------------------------- 19 Ar 1 3.933777281771857e+01 3.933777281767010e+01 4.84661e-11 3.44713e-10 2 -1.512129750474444e+02 -1.512129750475421e+02 9.76854e-11 1.53634e-09 3 1.003415910038525e+02 1.003415910038799e+02 2.74269e-11 7.07615e-10 ----------------------------------------------------------------------------------------------------- 20 Ar 1 -7.851250346798416e+01 -7.851250346798450e+01 3.41061e-13 3.22942e-10 2 8.336022257771619e+01 8.336022257772518e+01 8.99547e-12 3.79345e-10 3 9.284266091692538e+01 9.284266091676318e+01 1.62203e-10 9.18320e-10 ----------------------------------------------------------------------------------------------------- 21 Ar 1 -9.812206224101583e+01 -9.812206224123325e+01 2.17426e-10 4.39826e-10 2 -1.759723746950138e+02 -1.759723746950531e+02 3.92788e-11 2.32120e-10 3 8.417809215476582e+01 8.417809215458612e+01 1.79696e-10 8.89713e-10 ----------------------------------------------------------------------------------------------------- 22 Ar 1 2.389482908502528e+02 2.389482908503372e+02 8.44125e-11 4.64684e-09 * 2 2.439375429826796e+02 2.439375429825296e+02 1.50010e-10 1.27261e-09 3 2.157234614513782e+02 2.157234614513540e+02 2.41585e-11 1.15793e-09 ----------------------------------------------------------------------------------------------------- 23 Ar 1 7.591645023710153e+01 7.591645023710707e+01 5.54223e-12 1.07761e-10 2 -4.275316504384102e+01 -4.275316504389609e+01 5.50671e-11 1.00471e-10 3 1.093216579209424e+02 1.093216579207382e+02 2.04182e-10 2.88480e-10 ----------------------------------------------------------------------------------------------------- 24 Ar 1 3.305995479185727e+01 3.305995479188735e+01 3.00844e-11 3.49232e-10 2 5.732447830385128e+01 5.732447830378872e+01 6.25633e-11 3.60671e-10 3 1.118289049593808e+02 1.118289049594411e+02 6.02398e-11 3.03359e-10 ----------------------------------------------------------------------------------------------------- 25 Ar 1 -1.551534690971504e+02 -1.551534690971325e+02 1.79057e-11 1.36708e-10 2 -7.460350062889002e+01 -7.460350062881287e+01 7.71507e-11 8.25324e-10 3 -6.100472225996120e+01 -6.100472225998278e+01 2.15792e-11 1.29553e-10 ----------------------------------------------------------------------------------------------------- 26 Ar 1 -7.090851686642644e+01 -7.090851686644793e+01 2.14868e-11 7.63862e-10 2 2.446366417123146e+02 2.446366417122764e+02 3.82272e-11 5.08351e-10 3 -1.081258952295965e+02 -1.081258952294522e+02 1.44283e-10 1.43373e-10 ----------------------------------------------------------------------------------------------------- 27 Ar 1 1.331412188366301e+02 1.331412188366191e+02 1.09424e-11 9.92458e-10 2 -3.418556436631063e+02 -3.418556436630233e+02 8.29914e-11 5.09601e-10 3 1.795396712083599e+02 1.795396712083338e+02 2.60911e-11 3.98217e-10 ----------------------------------------------------------------------------------------------------- 28 Ar 1 -3.040570435185261e+02 -3.040570435190422e+02 5.16081e-10 7.46695e-10 2 2.740502530408780e+02 2.740502530409015e+02 2.34195e-11 4.83908e-10 3 9.562026297076372e+01 9.562026297075064e+01 1.30740e-11 6.32241e-10 ----------------------------------------------------------------------------------------------------- 29 Ar 1 -6.951737709207143e+01 -6.951737709206033e+01 1.10987e-11 3.07566e-10 2 -1.056625558983412e+02 -1.056625558983127e+02 2.84786e-11 1.47864e-10 3 9.400838979166085e+01 9.400838979180094e+01 1.40091e-10 2.02263e-10 ----------------------------------------------------------------------------------------------------- 30 Ar 1 1.391128953551936e+02 1.391128953551285e+02 6.51141e-11 5.19350e-10 2 2.010621423033955e+02 2.010621423033300e+02 6.54552e-11 1.20878e-10 3 9.801317890133612e+01 9.801317890134456e+01 8.44125e-12 1.75692e-09 ----------------------------------------------------------------------------------------------------- 31 Ar 1 1.921896152617662e+02 1.921896152617706e+02 4.32010e-12 1.14539e-11 2 -7.440333915682584e+01 -7.440333915705266e+01 2.26819e-10 3.20561e-09 * 3 1.384719840665145e+02 1.384719840664943e+02 2.01794e-11 2.19580e-09 * ----------------------------------------------------------------------------------------------------- 32 Ar 1 1.047728802549949e+02 1.047728802550349e+02 4.00178e-11 1.29560e-10 2 1.821315319440062e+02 1.821315319439534e+02 5.27791e-11 4.06686e-10 3 1.907658073113959e+02 1.907658073113794e+02 1.64846e-11 2.04068e-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 = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 6.17509e-12 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 = Ne | a0 = 4.20500659943 | (Configuration in file "config-Ne.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ne 1 -6.317466796051444e+01 -6.317466796052216e+01 7.71649e-12 1.11186e-10 2 -1.486965635613891e+02 -1.486965635613798e+02 9.23706e-12 1.22157e-10 3 -5.343896500561354e+01 -5.343896500554916e+01 6.43752e-11 1.08685e-10 ----------------------------------------------------------------------------------------------------- 2 Ne 1 2.663045742394670e+02 2.663045742394617e+02 5.34328e-12 5.55360e-11 2 -7.597451048859810e+01 -7.597451048863000e+01 3.19034e-11 9.03100e-11 3 -3.197903413162694e+02 -3.197903413162455e+02 2.38742e-11 2.84444e-10 ----------------------------------------------------------------------------------------------------- 3 Ne 1 -4.373278305326276e+02 -4.373278305326170e+02 1.05160e-11 2.42153e-11 2 -3.568382871949670e+02 -3.568382871950233e+02 5.63318e-11 5.22675e-10 3 -2.191482075536833e+02 -2.191482075537519e+02 6.86384e-11 4.34994e-10 ----------------------------------------------------------------------------------------------------- 4 Ne 1 -2.554463394604035e+02 -2.554463394604148e+02 1.13118e-11 1.20508e-10 2 -8.614596713692698e+01 -8.614596713699748e+01 7.05001e-11 3.98401e-10 3 3.441770629299493e+02 3.441770629299729e+02 2.35900e-11 2.64947e-10 ----------------------------------------------------------------------------------------------------- 5 Ne 1 -1.812747880212740e+01 -1.812747880214033e+01 1.29283e-11 3.55723e-10 2 -2.475574159590216e+02 -2.475574159589922e+02 2.93880e-11 1.51005e-10 3 -3.968030820807663e+02 -3.968030820807947e+02 2.84217e-11 1.84400e-10 ----------------------------------------------------------------------------------------------------- 6 Ne 1 1.954683806128231e+02 1.954683806129802e+02 1.57087e-10 3.46859e-10 2 -3.413673912035409e+02 -3.413673912036392e+02 9.83391e-11 3.86876e-10 3 -3.519041159608921e+02 -3.519041159608516e+02 4.04725e-11 3.71699e-10 ----------------------------------------------------------------------------------------------------- 7 Ne 1 1.750855061388431e+02 1.750855061388195e+02 2.35332e-11 3.95346e-10 2 -1.371170872194833e+02 -1.371170872195141e+02 3.07523e-11 2.88964e-10 3 4.962041277609691e+01 4.962041277612029e+01 2.33840e-11 1.71887e-10 ----------------------------------------------------------------------------------------------------- 8 Ne 1 2.382365054246149e+01 2.382365054243375e+01 2.77325e-11 3.26093e-10 2 4.164824831650013e+02 4.164824831650902e+02 8.89031e-11 8.14225e-10 3 1.239855085567835e+02 1.239855085566747e+02 1.08798e-10 1.08031e-09 ----------------------------------------------------------------------------------------------------- 9 Ne 1 -2.374653712862851e+02 -2.374653712862433e+02 4.18083e-11 4.40878e-10 2 1.780006579182562e+02 1.780006579181638e+02 9.24274e-11 5.04201e-11 3 -2.349950198532785e+02 -2.349950198532817e+02 3.15481e-12 4.42981e-10 ----------------------------------------------------------------------------------------------------- 10 Ne 1 1.770832856543752e+01 1.770832856533889e+01 9.86340e-11 5.39000e-10 2 1.177471174745627e+02 1.177471174745047e+02 5.80371e-11 1.04762e-10 3 -1.430672431349292e+02 -1.430672431348641e+02 6.50573e-11 1.70417e-10 ----------------------------------------------------------------------------------------------------- 11 Ne 1 1.323399107512077e+02 1.323399107513814e+02 1.73770e-10 1.95058e-10 2 -7.249814881093388e+01 -7.249814881095870e+01 2.48122e-11 2.02306e-10 3 2.203917089866839e+01 2.203917089872983e+01 6.14371e-11 3.95527e-10 ----------------------------------------------------------------------------------------------------- 12 Ne 1 -1.442850574271770e+02 -1.442850574271562e+02 2.07763e-11 3.50184e-10 2 1.420778918802740e+02 1.420778918805464e+02 2.72337e-10 5.95634e-10 3 2.749488408956807e+01 2.749488408959226e+01 2.41940e-11 2.60471e-10 ----------------------------------------------------------------------------------------------------- 13 Ne 1 -1.792490605443449e+02 -1.792490605442534e+02 9.15179e-11 1.03512e-10 2 4.048715172497494e+01 4.048715172495994e+01 1.49996e-11 6.78369e-10 3 -1.489311731116671e+02 -1.489311731116572e+02 9.83391e-12 7.06564e-10 ----------------------------------------------------------------------------------------------------- 14 Ne 1 7.887623712642147e+01 7.887623712642201e+01 5.40012e-13 1.60696e-10 2 1.339157902574026e+02 1.339157902574194e+02 1.67972e-11 2.29505e-10 3 -5.668465823163739e+01 -5.668465823160221e+01 3.51861e-11 2.98876e-10 ----------------------------------------------------------------------------------------------------- 15 Ne 1 1.551127810376777e+02 1.551127810376607e+02 1.70530e-11 1.61378e-10 2 2.959424461386421e+02 2.959424461387094e+02 6.73026e-11 3.02350e-10 3 2.769513434992233e+02 2.769513434992215e+02 1.76215e-12 4.73847e-09 * ----------------------------------------------------------------------------------------------------- 16 Ne 1 8.195687784455036e+01 8.195687784450693e+01 4.34284e-11 9.79270e-11 2 1.198131089483736e+02 1.198131089484178e+02 4.42384e-11 1.12607e-10 3 -4.578411757382670e+01 -4.578411757381493e+01 1.17666e-11 7.61837e-10 ----------------------------------------------------------------------------------------------------- 17 Ne 1 -2.277586143806446e+02 -2.277586143807692e+02 1.24658e-10 3.45835e-10 2 -8.657870026935353e+02 -8.657870026935038e+02 3.14913e-11 1.17399e-08 * 3 -5.415547280062366e+02 -5.415547280061312e+02 1.05388e-10 1.69064e-09 ----------------------------------------------------------------------------------------------------- 18 Ne 1 2.836924652706854e+02 2.836924652706862e+02 8.52651e-13 8.05414e-10 2 1.216170353244344e+02 1.216170353243170e+02 1.17410e-10 1.00573e-09 3 -1.147442414772641e+02 -1.147442414772184e+02 4.56879e-11 2.67789e-10 ----------------------------------------------------------------------------------------------------- 19 Ne 1 3.358089988111628e-01 3.358089988881636e-01 7.70007e-11 1.71599e-10 2 -2.796238760544484e+01 -2.796238760540862e+01 3.62235e-11 1.77980e-10 3 4.187515746366840e+01 4.187515746366289e+01 5.51381e-12 2.75215e-10 ----------------------------------------------------------------------------------------------------- 20 Ne 1 -1.400519357277772e+02 -1.400519357277795e+02 2.27374e-12 9.17538e-10 2 6.664731049901289e+02 6.664731049901243e+02 4.66116e-12 6.92580e-10 3 7.775998790411437e+02 7.775998790412685e+02 1.24828e-10 6.33236e-10 ----------------------------------------------------------------------------------------------------- 21 Ne 1 2.936117645358841e+02 2.936117645358990e+02 1.48930e-11 1.00783e-10 2 -7.814478755334707e+01 -7.814478755334018e+01 6.89226e-12 5.04627e-11 3 3.941285548442900e+02 3.941285548443084e+02 1.84173e-11 1.04001e-09 ----------------------------------------------------------------------------------------------------- 22 Ne 1 1.654018133314942e+02 1.654018133316338e+02 1.39579e-10 1.49015e-10 2 2.695856846416183e+00 2.695856846511736e+00 9.55525e-11 8.55257e-10 3 -3.349414239312672e+01 -3.349414239311944e+01 7.28306e-12 5.16053e-10 ----------------------------------------------------------------------------------------------------- 23 Ne 1 2.440063294252411e+01 2.440063294251584e+01 8.27072e-12 6.74731e-11 2 -4.958596010312618e+01 -4.958596010320934e+01 8.31548e-11 1.55630e-10 3 4.459937576488063e+01 4.459937576490816e+01 2.75264e-11 1.23009e-10 ----------------------------------------------------------------------------------------------------- 24 Ne 1 -1.326516959509983e+02 -1.326516959509099e+02 8.83631e-11 3.67891e-10 2 -1.564754137424554e+02 -1.564754137424101e+02 4.53326e-11 9.78275e-11 3 1.036484118600751e+02 1.036484118601468e+02 7.16511e-11 9.58551e-10 ----------------------------------------------------------------------------------------------------- 25 Ne 1 -1.378406965589146e+02 -1.378406965589009e+02 1.36708e-11 1.17208e-09 2 5.140414653143661e+01 5.140414653145583e+01 1.92202e-11 8.48367e-10 3 2.901481720063702e+01 2.901481720064699e+01 9.97957e-12 4.11298e-10 ----------------------------------------------------------------------------------------------------- 26 Ne 1 7.072508169458261e+01 7.072508169456465e+01 1.79625e-11 8.42846e-11 2 1.016141900721561e+02 1.016141900721336e+02 2.25668e-11 1.74907e-10 3 -4.870146911954497e+01 -4.870146911957385e+01 2.88836e-11 3.78741e-10 ----------------------------------------------------------------------------------------------------- 27 Ne 1 8.827848991560106e+01 8.827848991559458e+01 6.48015e-12 1.06506e-09 2 -9.151853065224466e+01 -9.151853065221444e+01 3.02265e-11 8.71140e-10 3 1.238252128930564e+02 1.238252128930699e+02 1.35572e-11 2.56279e-10 ----------------------------------------------------------------------------------------------------- 28 Ne 1 -1.949912040917916e+02 -1.949912040918280e+02 3.64082e-11 7.13072e-10 2 1.107530469611628e+02 1.107530469608114e+02 3.51420e-10 3.92845e-10 3 1.090232245181653e+02 1.090232245180448e+02 1.20536e-10 2.47425e-10 ----------------------------------------------------------------------------------------------------- 29 Ne 1 -1.899453596291304e+02 -1.899453596291835e+02 5.30633e-11 4.75524e-10 2 -1.501592213571492e+02 -1.501592213571957e+02 4.64411e-11 5.52944e-10 3 2.950587494559303e+01 2.950587494563742e+01 4.43876e-11 7.26811e-10 ----------------------------------------------------------------------------------------------------- 30 Ne 1 2.781383156509890e+02 2.781383156510283e+02 3.92788e-11 6.51937e-10 2 1.743970364295125e+02 1.743970364295541e+02 4.16378e-11 1.32019e-10 3 -1.707435184818146e+02 -1.707435184816871e+02 1.27500e-10 1.60006e-09 ----------------------------------------------------------------------------------------------------- 31 Ne 1 1.749637278552133e+02 1.749637278552032e+02 1.00613e-11 1.73372e-10 2 6.818310979933955e+00 6.818310979923292e+00 1.06626e-11 4.12834e-10 3 1.818387256434909e+02 1.818387256434251e+02 6.58247e-11 3.22416e-10 ----------------------------------------------------------------------------------------------------- 32 Ne 1 -1.479090347019380e+02 -1.479090347019475e+02 9.49285e-12 3.18948e-10 2 2.055892996394946e+02 2.055892996394400e+02 5.45981e-11 6.05866e-10 3 2.004574063752605e+02 2.004574063752501e+02 1.03739e-11 3.58995e-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 = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 2.29299e-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 = Ar Ne | a0 = 5.08721921293 | (Configuration in file "config-ArNe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ar 1 7.794709127065815e-03 7.794709127072293e-03 6.47832e-15 1.48225e-13 2 -6.445110263898136e-02 -6.445110263899606e-02 1.46966e-14 1.07664e-13 3 -7.371755741555931e-02 -7.371755741554754e-02 1.17684e-14 9.97397e-14 ----------------------------------------------------------------------------------------------------- 2 Ne 1 -8.592088450516663e-03 -8.592088450531239e-03 1.45751e-14 2.20900e-14 2 3.977845834368444e-03 3.977845834364295e-03 4.14859e-15 2.29634e-14 3 1.209611079232772e-02 1.209611079233235e-02 4.62824e-15 2.77903e-14 ----------------------------------------------------------------------------------------------------- 3 Ne 1 -8.496811861021795e-03 -8.496811861027459e-03 5.66387e-15 4.19543e-14 2 4.437712938247956e-04 4.437712937945792e-04 3.02164e-14 1.26627e-13 3 1.369327179645362e-02 1.369327179645515e-02 1.52482e-15 3.52652e-14 ----------------------------------------------------------------------------------------------------- 4 Ar 1 -9.017552909720344e-02 -9.017552909722509e-02 2.16493e-14 1.99729e-13 2 3.128361465641539e-01 3.128361465641998e-01 4.59077e-14 7.52731e-14 3 -2.883760232514289e-01 -2.883760232514162e-01 1.26565e-14 1.13576e-13 ----------------------------------------------------------------------------------------------------- 5 Ar 1 -1.291645107483217e-02 -1.291645107483172e-02 4.47559e-16 3.99177e-14 2 -2.125391238534769e-03 -2.125391238550415e-03 1.56459e-14 4.09594e-14 3 -1.699454987345755e-02 -1.699454987345808e-02 5.27356e-16 3.50484e-14 ----------------------------------------------------------------------------------------------------- 6 Ar 1 2.411436766433937e-03 2.411436766421584e-03 1.23530e-14 7.61492e-14 2 7.850047377090616e-03 7.850047377089567e-03 1.04951e-15 5.78652e-14 3 7.464861276877407e-03 7.464861276882727e-03 5.31953e-15 2.03761e-14 ----------------------------------------------------------------------------------------------------- 7 Ne 1 1.042158397925537e-02 1.042158397925820e-02 2.83454e-15 3.69236e-14 2 6.370655422446716e-03 6.370655422462608e-03 1.58918e-14 9.48235e-14 3 2.391244243707284e-02 2.391244243707769e-02 4.85029e-15 1.35510e-13 ----------------------------------------------------------------------------------------------------- 8 Ne 1 -8.780348133916285e-03 -8.780348133894498e-03 2.17864e-14 9.91394e-15 2 -1.655534422197861e-02 -1.655534422199733e-02 1.87211e-14 1.76730e-13 3 6.101091617151011e-03 6.101091617150940e-03 7.11237e-17 2.64068e-14 ----------------------------------------------------------------------------------------------------- 9 Ne 1 5.969608527806850e-03 5.969608527832793e-03 2.59428e-14 2.27440e-14 2 -6.534801460535224e-03 -6.534801460532389e-03 2.83541e-15 2.07820e-15 3 4.693706662063067e-03 4.693706662049134e-03 1.39333e-14 2.80375e-14 ----------------------------------------------------------------------------------------------------- 10 Ar 1 -3.297077560015786e-02 -3.297077560014903e-02 8.83321e-15 1.02258e-13 2 2.666204130840004e-02 2.666204130840068e-02 6.41848e-16 3.69600e-14 3 -2.089131718904833e-02 -2.089131718908757e-02 3.92429e-14 5.70585e-14 ----------------------------------------------------------------------------------------------------- 11 Ne 1 -1.253933183884106e-03 -1.253933183886239e-03 2.13241e-15 1.07273e-13 2 5.060774869243276e-03 5.060774869235537e-03 7.73947e-15 1.65432e-13 3 -8.452286312916462e-03 -8.452286312919036e-03 2.57433e-15 1.53266e-13 ----------------------------------------------------------------------------------------------------- 12 Ar 1 -1.283622947502284e-02 -1.283622947503946e-02 1.66204e-14 8.43960e-14 2 -6.118109056977380e-03 -6.118109056970064e-03 7.31620e-15 6.03120e-14 3 2.181001404010577e-02 2.181001404010749e-02 1.71391e-15 1.26947e-13 ----------------------------------------------------------------------------------------------------- 13 Ar 1 -3.590042548868327e-02 -3.590042548870196e-02 1.86864e-14 1.11369e-14 2 -8.453713049324076e-02 -8.453713049324628e-02 5.52336e-15 5.43454e-14 3 -1.019022734026815e-02 -1.019022734027110e-02 2.95076e-15 4.27245e-14 ----------------------------------------------------------------------------------------------------- 14 Ne 1 4.183320403687021e-02 4.183320403686114e-02 9.06913e-15 7.21298e-14 2 4.144850701332868e-02 4.144850701330493e-02 2.37518e-14 2.92960e-14 3 1.574453489072060e-03 1.574453489084717e-03 1.26572e-14 8.49444e-14 ----------------------------------------------------------------------------------------------------- 15 Ar 1 1.059416186537350e-01 1.059416186537088e-01 2.62568e-14 1.37459e-13 2 7.328600861213651e-02 7.328600861215272e-02 1.62093e-14 2.94625e-14 3 -1.170332132490557e-01 -1.170332132490580e-01 2.30371e-15 1.18516e-14 ----------------------------------------------------------------------------------------------------- 16 Ne 1 5.537715330794463e-03 5.537715330809427e-03 1.49637e-14 1.71720e-14 2 -1.034319758230987e-02 -1.034319758230723e-02 2.64545e-15 3.14406e-13 3 1.156082672895416e-02 1.156082672891972e-02 3.44395e-14 3.61967e-14 ----------------------------------------------------------------------------------------------------- 17 Ar 1 -1.190758601851239e-01 -1.190758601851471e-01 2.32037e-14 5.21014e-13 * 2 -3.098618323457466e-01 -3.098618323457957e-01 4.90719e-14 3.20521e-13 3 2.386585238263268e-01 2.386585238262739e-01 5.29021e-14 6.95832e-14 ----------------------------------------------------------------------------------------------------- 18 Ar 1 2.066796137300680e-01 2.066796137300999e-01 3.19189e-14 1.03056e-13 2 1.340614952206499e-01 1.340614952206939e-01 4.40203e-14 3.33900e-13 3 1.002302218151865e-01 1.002302218151902e-01 3.64986e-15 1.15491e-13 ----------------------------------------------------------------------------------------------------- 19 Ar 1 -9.968968732954860e-02 -9.968968732959863e-02 5.00294e-14 1.00989e-13 2 -2.218428673581064e-02 -2.218428673579981e-02 1.08316e-14 1.90233e-13 3 9.559278128234823e-02 9.559278128234758e-02 6.52256e-16 4.10366e-14 ----------------------------------------------------------------------------------------------------- 20 Ne 1 5.364843976309558e-03 5.364843976282505e-03 2.70530e-14 1.12460e-13 2 -5.517924935009073e-03 -5.517924934991427e-03 1.76465e-14 7.84251e-14 3 -8.524532443215205e-03 -8.524532443222313e-03 7.10716e-15 4.17288e-14 ----------------------------------------------------------------------------------------------------- 21 Ar 1 1.193386930977475e-01 1.193386930977087e-01 3.88023e-14 3.01745e-13 2 -3.330345070941311e-02 -3.330345070940773e-02 5.38458e-15 1.62578e-13 3 -1.197740869589954e-01 -1.197740869589889e-01 6.53644e-15 1.27259e-13 ----------------------------------------------------------------------------------------------------- 22 Ar 1 5.610695693788276e-02 5.610695693785644e-02 2.63192e-14 2.18423e-13 2 -1.161515090871078e-01 -1.161515090871287e-01 2.08167e-14 8.04912e-15 3 5.397172249872374e-02 5.397172249872054e-02 3.20577e-15 5.65242e-14 ----------------------------------------------------------------------------------------------------- 23 Ne 1 -8.592513352273989e-03 -8.592513352269496e-03 4.49293e-15 1.00878e-13 2 3.333731997268181e-03 3.333731997212802e-03 5.53789e-14 8.78000e-14 3 -2.950127181532372e-03 -2.950127181538104e-03 5.73196e-15 1.18927e-13 ----------------------------------------------------------------------------------------------------- 24 Ar 1 5.630155272024674e-02 5.630155272024420e-02 2.53964e-15 9.70751e-14 2 -3.820312476844143e-02 -3.820312476845344e-02 1.20112e-14 2.22815e-13 3 6.846094318402215e-02 6.846094318401461e-02 7.54952e-15 1.55737e-13 ----------------------------------------------------------------------------------------------------- 25 Ne 1 6.661919194815920e-03 6.661919194810920e-03 5.00034e-15 1.13500e-13 2 -3.471380958986413e-03 -3.471380958988007e-03 1.59334e-15 3.04218e-14 3 -8.934907087102997e-03 -8.934907087101131e-03 1.86656e-15 2.71606e-14 ----------------------------------------------------------------------------------------------------- 26 Ne 1 7.006912417116335e-03 7.006912417128237e-03 1.19019e-14 1.73184e-13 2 -1.451811113496155e-02 -1.451811113498587e-02 2.43260e-14 9.74684e-13 * 3 5.378939542622002e-03 5.378939542635436e-03 1.34337e-14 2.91964e-13 ----------------------------------------------------------------------------------------------------- 27 Ar 1 -4.614673398257409e-02 -4.614673398256217e-02 1.19210e-14 5.82381e-14 2 5.015674823188880e-02 5.015674823188161e-02 7.19563e-15 2.59355e-13 3 -3.957553942509768e-03 -3.957553942487703e-03 2.20648e-14 1.08071e-13 ----------------------------------------------------------------------------------------------------- 28 Ne 1 6.445090606861017e-03 6.445090606859429e-03 1.58814e-15 5.52683e-14 2 -7.615226332253203e-03 -7.615226332269016e-03 1.58129e-14 7.46148e-14 3 -6.120793536488471e-03 -6.120793536489061e-03 5.89806e-16 6.17189e-14 ----------------------------------------------------------------------------------------------------- 29 Ar 1 -1.583453208197853e-01 -1.583453208197833e-01 2.02616e-15 6.85008e-14 2 9.010535176562029e-02 9.010535176562326e-02 2.96985e-15 4.86000e-14 3 1.885702499564920e-02 1.885702499566272e-02 1.35274e-14 1.28911e-13 ----------------------------------------------------------------------------------------------------- 30 Ne 1 -8.067472435614032e-03 -8.067472435624230e-03 1.01984e-14 1.47901e-13 2 -1.144322040846422e-02 -1.144322040849432e-02 3.00992e-14 1.93701e-13 3 -1.670326677018638e-03 -1.670326677019406e-03 7.68482e-16 7.70845e-13 * ----------------------------------------------------------------------------------------------------- 31 Ne 1 1.007112749747285e-02 1.007112749749312e-02 2.02720e-14 4.09655e-14 2 -4.952827012278593e-03 -4.952827012301469e-03 2.28758e-14 4.37567e-14 3 7.308723544751442e-03 7.308723544738377e-03 1.30651e-14 2.63106e-13 ----------------------------------------------------------------------------------------------------- 32 Ne 1 -2.046406130324057e-03 -2.046406130326032e-03 1.97455e-15 9.57030e-14 2 2.294845610610559e-03 2.294845610613488e-03 2.92908e-15 1.14796e-13 3 -3.778157071110612e-03 -3.778157071106459e-03 4.15293e-15 7.84993e-14 ----------------------------------------------------------------------------------------------------- * 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 = 3, direction = 2: |F_model - F_numer| error = ----------------------- = 6.80900e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.29299e-10 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 2.29299e-10 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.