!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 5.235186576843262 | (Configuration in file "config-Ar.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ar 1 -6.762657310553884e+01 -6.762657310557832e+01 3.94778e-11 7.47491e-12 2 -1.135308482037459e+02 -1.135308482036915e+02 5.43139e-11 7.35554e-10 3 -1.181412323925546e+02 -1.181412323925537e+02 9.09495e-13 8.55096e-10 ----------------------------------------------------------------------------------------------------- 2 Ar 1 -1.031533240632121e+02 -1.031533240631571e+02 5.50102e-11 1.82538e-10 2 1.529703522767276e+02 1.529703522766731e+02 5.44844e-11 1.18831e-10 3 -1.512982514929012e+02 -1.512982514928571e+02 4.41105e-11 1.25368e-10 ----------------------------------------------------------------------------------------------------- 3 Ar 1 -1.369702669615012e+01 -1.369702669612559e+01 2.45226e-11 8.27267e-11 2 -1.630025496565412e+02 -1.630025496564402e+02 1.00982e-10 8.54101e-10 3 -1.726274439411542e+01 -1.726274439412073e+01 5.30775e-12 2.47304e-11 ----------------------------------------------------------------------------------------------------- 4 Ar 1 -9.493821712564387e+01 -9.493821712554301e+01 1.00869e-10 1.03825e-10 2 7.052572083212786e+01 7.052572083208453e+01 4.33289e-11 4.35563e-11 3 6.299372158548486e+01 6.299372158547424e+01 1.06155e-11 3.66285e-11 ----------------------------------------------------------------------------------------------------- 5 Ar 1 1.496657508021393e+02 1.496657508023315e+02 1.92159e-10 8.51003e-10 2 -2.432662660374608e+02 -2.432662660373640e+02 9.67759e-11 1.83263e-10 3 -6.487958374138492e+01 -6.487958374149218e+01 1.07264e-10 1.64945e-10 ----------------------------------------------------------------------------------------------------- 6 Ar 1 7.020438698652669e+01 7.020438698652642e+01 2.70006e-13 1.46898e-10 2 1.088811853111308e+01 1.088811853107491e+01 3.81721e-11 2.23137e-10 3 -1.048042044172271e+02 -1.048042044172554e+02 2.83222e-11 4.05763e-10 ----------------------------------------------------------------------------------------------------- 7 Ar 1 1.011208080071566e+02 1.011208080071853e+02 2.86207e-11 2.91024e-10 2 -3.365455709757924e+02 -3.365455709756421e+02 1.50294e-10 1.45843e-09 3 -2.865467556952818e+02 -2.865467556951684e+02 1.13346e-10 5.52859e-10 ----------------------------------------------------------------------------------------------------- 8 Ar 1 -9.428142065057314e+01 -9.428142065059042e+01 1.72804e-11 3.36328e-10 2 -1.116159848260736e+02 -1.116159848260336e+02 4.00462e-11 1.05246e-10 3 -5.495515372755524e+01 -5.495515372756979e+01 1.45519e-11 2.30870e-10 ----------------------------------------------------------------------------------------------------- 9 Ar 1 -1.303364162047427e+02 -1.303364162047829e+02 4.02451e-11 5.56372e-09 * 2 -1.665459186297444e+02 -1.665459186297470e+02 2.61480e-12 6.10126e-09 * 3 -2.915716971495553e+02 -2.915716971495340e+02 2.13731e-11 4.44174e-10 ----------------------------------------------------------------------------------------------------- 10 Ar 1 -1.393185956548655e+01 -1.393185956533682e+01 1.49729e-10 4.18407e-09 * 2 2.514857629173879e+02 2.514857629173127e+02 7.52607e-11 4.32522e-10 3 -2.566808341035275e+02 -2.566808341035116e+02 1.59162e-11 3.39298e-10 ----------------------------------------------------------------------------------------------------- 11 Ar 1 -8.621295740941704e+01 -8.621295740942155e+01 4.50484e-12 1.21129e-09 2 -1.544659270436829e+02 -1.544659270437606e+02 7.77050e-11 2.01453e-10 3 1.407064683139077e+02 1.407064683139862e+02 7.85008e-11 1.03270e-09 ----------------------------------------------------------------------------------------------------- 12 Ar 1 -1.821502670061473e+02 -1.821502670061634e+02 1.61151e-11 1.03711e-10 2 2.194365312573283e+02 2.194365312573147e+02 1.35856e-11 1.22418e-09 3 1.620141962909075e+02 1.620141962908134e+02 9.40474e-11 8.29658e-10 ----------------------------------------------------------------------------------------------------- 13 Ar 1 -4.783098295253801e+01 -4.783098295257773e+01 3.97193e-11 1.14851e-09 2 -1.266569140035269e+02 -1.266569140035321e+02 5.18696e-12 5.24523e-10 3 -4.758732898925589e+02 -4.758732898926977e+02 1.38812e-10 1.34321e-10 ----------------------------------------------------------------------------------------------------- 14 Ar 1 1.101048955108733e+02 1.101048955109591e+02 8.58194e-11 3.66228e-10 2 1.327802895226321e+02 1.327802895227396e+02 1.07491e-10 1.84144e-10 3 -1.022190861552036e+02 -1.022190861552616e+02 5.79945e-11 5.39927e-10 ----------------------------------------------------------------------------------------------------- 15 Ar 1 4.119164281706878e+02 4.119164281707770e+02 8.91873e-11 1.32940e-09 2 -1.059652952600358e+02 -1.059652952600549e+02 1.90994e-11 6.90321e-10 3 5.841735235998672e+01 5.841735235988349e+01 1.03235e-10 2.41201e-10 ----------------------------------------------------------------------------------------------------- 16 Ar 1 3.954246576097993e+01 3.954246576096138e+01 1.85452e-11 2.37058e-10 2 3.496546934171573e+02 3.496546934170291e+02 1.28239e-10 4.98687e-10 3 1.392888793505030e+02 1.392888793504878e+02 1.51203e-11 3.76730e-10 ----------------------------------------------------------------------------------------------------- 17 Ar 1 -1.531997675104262e+02 -1.531997675104087e+02 1.74509e-11 7.43768e-10 2 -8.098508644433892e+01 -8.098508644440774e+01 6.88232e-11 2.48619e-10 3 -4.926575250631361e+01 -4.926575250629524e+01 1.83746e-11 4.39790e-10 ----------------------------------------------------------------------------------------------------- 18 Ar 1 -7.540402907082881e+01 -7.540402907086948e+01 4.06715e-11 1.18902e-10 2 9.479963359508929e+01 9.479963359506361e+01 2.56790e-11 4.32848e-10 3 6.855292259966924e+01 6.855292259984935e+01 1.80108e-10 3.33813e-10 ----------------------------------------------------------------------------------------------------- 19 Ar 1 3.933777281771962e+01 3.933777281774249e+01 2.28724e-11 3.50603e-10 2 -1.512129750474450e+02 -1.512129750474468e+02 1.81899e-12 5.41149e-11 3 1.003415910038529e+02 1.003415910037721e+02 8.08029e-11 1.60369e-10 ----------------------------------------------------------------------------------------------------- 20 Ar 1 -7.851250346798476e+01 -7.851250346802020e+01 3.54419e-11 4.44231e-10 2 8.336022257771742e+01 8.336022257764746e+01 6.99600e-11 6.86097e-09 * 3 9.284266091692623e+01 9.284266091688312e+01 4.31157e-11 9.98213e-10 ----------------------------------------------------------------------------------------------------- 21 Ar 1 -9.812206224101580e+01 -9.812206224106225e+01 4.64553e-11 2.86775e-10 2 -1.759723746950135e+02 -1.759723746949180e+02 9.55538e-11 3.36001e-10 3 8.417809215476542e+01 8.417809215468274e+01 8.26788e-11 3.35206e-10 ----------------------------------------------------------------------------------------------------- 22 Ar 1 2.389482908502531e+02 2.389482908502226e+02 3.04397e-11 3.43363e-10 2 2.439375429826790e+02 2.439375429826809e+02 1.84741e-12 2.83421e-10 3 2.157234614513786e+02 2.157234614513758e+02 2.81375e-12 4.13735e-10 ----------------------------------------------------------------------------------------------------- 23 Ar 1 7.591645023710166e+01 7.591645023710886e+01 7.20490e-12 6.56371e-10 2 -4.275316504384079e+01 -4.275316504373711e+01 1.03675e-10 1.71540e-09 3 1.093216579209422e+02 1.093216579208791e+02 6.31104e-11 3.08248e-10 ----------------------------------------------------------------------------------------------------- 24 Ar 1 3.305995479185756e+01 3.305995479190319e+01 4.56239e-11 4.17387e-10 2 5.732447830385112e+01 5.732447830385033e+01 7.95808e-13 2.45834e-10 3 1.118289049593807e+02 1.118289049592981e+02 8.26077e-11 7.23958e-10 ----------------------------------------------------------------------------------------------------- 25 Ar 1 -1.551534690971496e+02 -1.551534690970969e+02 5.26370e-11 2.41840e-10 2 -7.460350062888965e+01 -7.460350062891919e+01 2.95444e-11 6.06491e-10 3 -6.100472225995934e+01 -6.100472225995615e+01 3.19034e-12 4.20307e-10 ----------------------------------------------------------------------------------------------------- 26 Ar 1 -7.090851686642728e+01 -7.090851686639931e+01 2.79670e-11 4.13451e-10 2 2.446366417123139e+02 2.446366417123005e+02 1.33866e-11 2.69580e-10 3 -1.081258952295955e+02 -1.081258952295355e+02 6.00409e-11 4.75154e-10 ----------------------------------------------------------------------------------------------------- 27 Ar 1 1.331412188366256e+02 1.331412188366626e+02 3.69482e-11 1.13386e-09 2 -3.418556436631044e+02 -3.418556436632663e+02 1.61947e-10 6.81553e-11 3 1.795396712083584e+02 1.795396712083489e+02 9.43601e-12 9.18618e-10 ----------------------------------------------------------------------------------------------------- 28 Ar 1 -3.040570435185233e+02 -3.040570435184886e+02 3.47313e-11 1.84627e-10 2 2.740502530408754e+02 2.740502530409074e+02 3.20028e-11 1.28398e-09 3 9.562026297076325e+01 9.562026297076955e+01 6.29541e-12 6.36049e-10 ----------------------------------------------------------------------------------------------------- 29 Ar 1 -6.951737709207157e+01 -6.951737709204085e+01 3.07239e-11 2.58780e-10 2 -1.056625558983412e+02 -1.056625558983350e+02 6.25278e-12 9.39906e-10 3 9.400838979166122e+01 9.400838979167995e+01 1.87299e-11 1.34207e-10 ----------------------------------------------------------------------------------------------------- 30 Ar 1 1.391128953551932e+02 1.391128953551872e+02 6.05382e-12 3.75877e-10 2 2.010621423033957e+02 2.010621423038470e+02 4.51280e-10 4.87375e-10 3 9.801317890133527e+01 9.801317890149765e+01 1.62387e-10 1.26776e-09 ----------------------------------------------------------------------------------------------------- 31 Ar 1 1.921896152617662e+02 1.921896152616235e+02 1.42734e-10 1.88371e-09 2 -7.440333915682601e+01 -7.440333915676347e+01 6.25420e-11 1.59982e-09 3 1.384719840665150e+02 1.384719840664614e+02 5.36033e-11 3.43164e-10 ----------------------------------------------------------------------------------------------------- 32 Ar 1 1.047728802549963e+02 1.047728802550862e+02 8.98837e-11 9.33511e-10 2 1.821315319440072e+02 1.821315319441782e+02 1.70985e-10 2.29335e-10 3 1.907658073113960e+02 1.907658073114118e+02 1.57740e-11 9.11513e-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 = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 3.50585e-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 = 4.2050065994262695 | (Configuration in file "config-Ne.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ne 1 -6.317466796051458e+01 -6.317466796053516e+01 2.05844e-11 1.11442e-10 2 -1.486965635613886e+02 -1.486965635613714e+02 1.72236e-11 9.73728e-11 3 -5.343896500561326e+01 -5.343896500562668e+01 1.34150e-11 3.40734e-10 ----------------------------------------------------------------------------------------------------- 2 Ne 1 2.663045742394666e+02 2.663045742394001e+02 6.65068e-11 1.59730e-10 2 -7.597451048859867e+01 -7.597451048870569e+01 1.07022e-10 2.79371e-10 3 -3.197903413162686e+02 -3.197903413162985e+02 2.98428e-11 2.63924e-10 ----------------------------------------------------------------------------------------------------- 3 Ne 1 -4.373278305326296e+02 -4.373278305325784e+02 5.12159e-11 1.39124e-09 2 -3.568382871949657e+02 -3.568382871949792e+02 1.35287e-11 7.02642e-10 3 -2.191482075536861e+02 -2.191482075537155e+02 2.93880e-11 2.01371e-09 ----------------------------------------------------------------------------------------------------- 4 Ne 1 -2.554463394604028e+02 -2.554463394603787e+02 2.40448e-11 2.64777e-10 2 -8.614596713692745e+01 -8.614596713692812e+01 6.67910e-13 4.95746e-10 3 3.441770629299488e+02 3.441770629299806e+02 3.17755e-11 2.13146e-09 ----------------------------------------------------------------------------------------------------- 5 Ne 1 -1.812747880212777e+01 -1.812747880209350e+01 3.42695e-11 7.03331e-11 2 -2.475574159590221e+02 -2.475574159590268e+02 4.71800e-12 4.32351e-10 3 -3.968030820807662e+02 -3.968030820807213e+02 4.48495e-11 3.66470e-10 ----------------------------------------------------------------------------------------------------- 6 Ne 1 1.954683806128251e+02 1.954683806128611e+02 3.60103e-11 2.67920e-09 2 -3.413673912035406e+02 -3.413673912034018e+02 1.38812e-10 6.74390e-10 3 -3.519041159608921e+02 -3.519041159609487e+02 5.66160e-11 5.41888e-10 ----------------------------------------------------------------------------------------------------- 7 Ne 1 1.750855061388435e+02 1.750855061388559e+02 1.23634e-11 6.73396e-10 2 -1.371170872194832e+02 -1.371170872194761e+02 7.04858e-12 1.07860e-10 3 4.962041277609700e+01 4.962041277607223e+01 2.47695e-11 7.15659e-10 ----------------------------------------------------------------------------------------------------- 8 Ne 1 2.382365054246035e+01 2.382365054257081e+01 1.10461e-10 1.28915e-09 2 4.164824831649996e+02 4.164824831650162e+02 1.65414e-11 3.95744e-10 3 1.239855085567835e+02 1.239855085570968e+02 3.13307e-10 4.75438e-10 ----------------------------------------------------------------------------------------------------- 9 Ne 1 -2.374653712862849e+02 -2.374653712864060e+02 1.21020e-10 5.34035e-09 * 2 1.780006579182569e+02 1.780006579182949e+02 3.79430e-11 3.31255e-10 3 -2.349950198532784e+02 -2.349950198529565e+02 3.21990e-10 4.99369e-10 ----------------------------------------------------------------------------------------------------- 10 Ne 1 1.770832856543723e+01 1.770832856548851e+01 5.12763e-11 5.95598e-10 2 1.177471174745621e+02 1.177471174745586e+02 3.45324e-12 3.40995e-09 * 3 -1.430672431349291e+02 -1.430672431348947e+02 3.44471e-11 3.22871e-11 ----------------------------------------------------------------------------------------------------- 11 Ne 1 1.323399107512065e+02 1.323399107512617e+02 5.52234e-11 3.98671e-10 2 -7.249814881093293e+01 -7.249814881098590e+01 5.29639e-11 8.76483e-10 3 2.203917089866759e+01 2.203917089867971e+01 1.21183e-11 9.01863e-10 ----------------------------------------------------------------------------------------------------- 12 Ne 1 -1.442850574271762e+02 -1.442850574270264e+02 1.49754e-10 8.26645e-10 2 1.420778918802731e+02 1.420778918802837e+02 1.06866e-11 1.68313e-10 3 2.749488408956758e+01 2.749488408952433e+01 4.32472e-11 4.33634e-10 ----------------------------------------------------------------------------------------------------- 13 Ne 1 -1.792490605443453e+02 -1.792490605443413e+02 4.03588e-12 1.68350e-09 2 4.048715172497752e+01 4.048715172496655e+01 1.09637e-11 3.13364e-10 3 -1.489311731116676e+02 -1.489311731117121e+02 4.44800e-11 2.20552e-10 ----------------------------------------------------------------------------------------------------- 14 Ne 1 7.887623712642036e+01 7.887623712635414e+01 6.62226e-11 9.61506e-11 2 1.339157902574012e+02 1.339157902573511e+02 5.00222e-11 2.29562e-10 3 -5.668465823163699e+01 -5.668465823165497e+01 1.79767e-11 2.80188e-10 ----------------------------------------------------------------------------------------------------- 15 Ne 1 1.551127810376789e+02 1.551127810375919e+02 8.69704e-11 2.30841e-10 2 2.959424461386416e+02 2.959424461386517e+02 1.01181e-11 1.47338e-10 3 2.769513434992217e+02 2.769513434992297e+02 7.95808e-12 1.42506e-09 ----------------------------------------------------------------------------------------------------- 16 Ne 1 8.195687784455104e+01 8.195687784456761e+01 1.65699e-11 5.75255e-11 2 1.198131089483742e+02 1.198131089483631e+02 1.10276e-11 1.38385e-09 3 -4.578411757382567e+01 -4.578411757385068e+01 2.50111e-11 1.52227e-10 ----------------------------------------------------------------------------------------------------- 17 Ne 1 -2.277586143806459e+02 -2.277586143805856e+02 6.02540e-11 1.56859e-09 2 -8.657870026935399e+02 -8.657870026935875e+02 4.76348e-11 6.30735e-10 3 -5.415547280062382e+02 -5.415547280053481e+02 8.90054e-10 8.65157e-10 ----------------------------------------------------------------------------------------------------- 18 Ne 1 2.836924652706858e+02 2.836924652707982e+02 1.12323e-10 8.32188e-10 2 1.216170353244358e+02 1.216170353244095e+02 2.63043e-11 9.19570e-10 3 -1.147442414772651e+02 -1.147442414772229e+02 4.22631e-11 4.37780e-10 ----------------------------------------------------------------------------------------------------- 19 Ne 1 3.358089988112720e-01 3.358089988216433e-01 1.03713e-11 3.09342e-10 2 -2.796238760544486e+01 -2.796238760543117e+01 1.36957e-11 3.44599e-10 3 4.187515746366838e+01 4.187515746365967e+01 8.71125e-12 2.86818e-10 ----------------------------------------------------------------------------------------------------- 20 Ne 1 -1.400519357277769e+02 -1.400519357278247e+02 4.77769e-11 3.22814e-10 2 6.664731049901329e+02 6.664731049901343e+02 1.36424e-12 2.08900e-09 3 7.775998790411467e+02 7.775998790412978e+02 1.51090e-10 1.14321e-08 * ----------------------------------------------------------------------------------------------------- 21 Ne 1 2.936117645358873e+02 2.936117645358538e+02 3.34808e-11 3.09569e-10 2 -7.814478755334714e+01 -7.814478755320000e+01 1.47139e-10 1.00705e-09 3 3.941285548442926e+02 3.941285548443815e+02 8.88463e-11 6.21014e-10 ----------------------------------------------------------------------------------------------------- 22 Ne 1 1.654018133314941e+02 1.654018133315383e+02 4.42242e-11 1.74992e-10 2 2.695856846415797e+00 2.695856846404506e+00 1.12914e-11 2.27253e-10 3 -3.349414239312729e+01 -3.349414239307168e+01 5.56071e-11 2.74540e-10 ----------------------------------------------------------------------------------------------------- 23 Ne 1 2.440063294252414e+01 2.440063294260679e+01 8.26468e-11 2.98975e-10 2 -4.958596010312648e+01 -4.958596010322526e+01 9.87797e-11 9.05487e-10 3 4.459937576488074e+01 4.459937576487602e+01 4.71800e-12 7.49729e-10 ----------------------------------------------------------------------------------------------------- 24 Ne 1 -1.326516959509972e+02 -1.326516959509988e+02 1.64846e-12 4.12598e-09 * 2 -1.564754137424525e+02 -1.564754137425450e+02 9.24842e-11 4.50200e-11 3 1.036484118600756e+02 1.036484118600939e+02 1.83036e-11 1.08177e-09 ----------------------------------------------------------------------------------------------------- 25 Ne 1 -1.378406965589145e+02 -1.378406965589755e+02 6.09361e-11 6.72912e-10 2 5.140414653143576e+01 5.140414653156326e+01 1.27500e-10 2.38600e-10 3 2.901481720063679e+01 2.901481720065103e+01 1.42464e-11 3.42609e-10 ----------------------------------------------------------------------------------------------------- 26 Ne 1 7.072508169458457e+01 7.072508169445403e+01 1.30541e-10 8.28322e-10 2 1.016141900721564e+02 1.016141900722116e+02 5.51523e-11 2.62105e-10 3 -4.870146911954613e+01 -4.870146911955977e+01 1.36353e-11 4.57284e-10 ----------------------------------------------------------------------------------------------------- 27 Ne 1 8.827848991560127e+01 8.827848991547449e+01 1.26775e-10 3.95033e-10 2 -9.151853065224488e+01 -9.151853065227817e+01 3.32960e-11 2.95671e-10 3 1.238252128930567e+02 1.238252128931285e+02 7.17790e-11 2.51774e-10 ----------------------------------------------------------------------------------------------------- 28 Ne 1 -1.949912040917928e+02 -1.949912040917827e+02 1.01181e-11 2.68074e-10 2 1.107530469611629e+02 1.107530469611013e+02 6.16041e-11 1.00681e-09 3 1.090232245181664e+02 1.090232245181456e+02 2.08900e-11 2.49577e-09 ----------------------------------------------------------------------------------------------------- 29 Ne 1 -1.899453596291301e+02 -1.899453596292179e+02 8.77378e-11 1.40773e-10 2 -1.501592213571466e+02 -1.501592213569580e+02 1.88606e-10 2.09144e-09 3 2.950587494559607e+01 2.950587494561177e+01 1.56923e-11 6.25310e-10 ----------------------------------------------------------------------------------------------------- 30 Ne 1 2.781383156509877e+02 2.781383156509035e+02 8.41851e-11 3.08938e-09 * 2 1.743970364295099e+02 1.743970364294354e+02 7.44649e-11 3.59734e-10 3 -1.707435184818160e+02 -1.707435184818298e+02 1.38414e-11 6.43979e-10 ----------------------------------------------------------------------------------------------------- 31 Ne 1 1.749637278552124e+02 1.749637278551868e+02 2.55795e-11 5.45583e-10 2 6.818310979929805e+00 6.818310980043949e+00 1.14144e-10 3.84506e-10 3 1.818387256434902e+02 1.818387256436267e+02 1.36481e-10 1.07593e-09 ----------------------------------------------------------------------------------------------------- 32 Ne 1 -1.479090347019396e+02 -1.479090347020060e+02 6.63931e-11 1.10907e-09 2 2.055892996394963e+02 2.055892996395579e+02 6.15898e-11 5.22192e-10 3 2.004574063752604e+02 2.004574063751654e+02 9.50422e-11 5.23073e-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 = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 3.08846e-11 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 = 5.062712501119677 | (Configuration in file "config-ArNe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ne 1 5.451783632474622e-03 5.451783632470276e-03 4.34635e-15 2.17387e-14 2 4.740208334605507e-03 4.740208334607560e-03 2.05218e-15 2.01410e-14 3 6.329905253923261e-03 6.329905253920370e-03 2.89092e-15 4.55165e-14 ----------------------------------------------------------------------------------------------------- 2 Ne 1 -7.016073194068550e-05 -7.016073194119120e-05 5.05699e-16 4.77690e-15 2 3.875105467760291e-03 3.875105467749103e-03 1.11877e-14 2.36491e-14 3 1.512673230538780e-02 1.512673230550288e-02 1.15078e-13 3.22574e-13 ----------------------------------------------------------------------------------------------------- 3 Ar 1 2.026208435324987e-01 2.026208435325290e-01 3.02813e-14 1.65529e-12 * 2 -3.441506570083224e-02 -3.441506570081645e-02 1.57929e-14 4.16750e-14 3 -1.365445238450359e-01 -1.365445238451168e-01 8.09353e-14 4.34097e-13 ----------------------------------------------------------------------------------------------------- 4 Ar 1 -3.993478160472912e-02 -3.993478160470885e-02 2.02754e-14 2.86118e-13 2 8.449326158833752e-02 8.449326158823411e-02 1.03403e-13 2.03768e-13 3 -5.206462063326363e-02 -5.206462063322113e-02 4.25077e-14 1.02834e-14 ----------------------------------------------------------------------------------------------------- 5 Ar 1 7.034303795976421e-03 7.034303795972851e-03 3.56919e-15 6.44458e-14 2 9.625196836933737e-03 9.625196836944268e-03 1.05315e-14 2.59029e-14 3 1.273486712182659e-03 1.273486712183197e-03 5.38632e-16 1.42649e-13 ----------------------------------------------------------------------------------------------------- 6 Ar 1 1.988105088121215e-02 1.988105088121350e-02 1.35308e-15 1.36783e-13 2 -5.657981567687922e-02 -5.657981567687057e-02 8.65280e-15 1.22027e-13 3 -3.536716601823142e-02 -3.536716601824760e-02 1.61746e-14 3.20577e-14 ----------------------------------------------------------------------------------------------------- 7 Ne 1 -6.046696246479264e-03 -6.046696246476297e-03 2.96724e-15 3.26969e-14 2 1.191362662387874e-02 1.191362662386672e-02 1.20112e-14 6.43079e-14 3 4.229259291635969e-03 4.229259291634272e-03 1.69656e-15 8.94068e-14 ----------------------------------------------------------------------------------------------------- 8 Ne 1 -1.394899535128982e-02 -1.394899535129939e-02 9.57047e-15 1.18934e-13 2 -5.323620252390364e-03 -5.323620252384934e-03 5.43055e-15 1.38601e-13 3 1.007289468065371e-02 1.007289468066463e-02 1.09236e-14 1.58294e-14 ----------------------------------------------------------------------------------------------------- 9 Ne 1 4.494903366420411e-03 4.494903366417961e-03 2.45030e-15 3.95951e-14 2 -9.741822698643195e-04 -9.741822698537315e-04 1.05880e-14 7.52523e-14 3 6.895466360911920e-03 6.895466360913691e-03 1.77029e-15 2.34032e-14 ----------------------------------------------------------------------------------------------------- 10 Ne 1 6.795396831001502e-04 6.795396830844635e-04 1.56867e-14 5.65297e-14 2 -7.007866405464890e-03 -7.007866405463722e-03 1.16747e-15 1.49416e-13 3 9.150088524847340e-03 9.150088524854568e-03 7.22859e-15 7.62411e-15 ----------------------------------------------------------------------------------------------------- 11 Ar 1 3.469270691657362e-02 3.469270691662049e-02 4.68722e-14 1.71932e-13 2 -5.267516102622304e-02 -5.267516102616523e-02 5.78079e-14 5.38673e-13 3 -7.423304131838347e-02 -7.423304131833228e-02 5.11952e-14 4.10227e-13 ----------------------------------------------------------------------------------------------------- 12 Ne 1 3.660260466088176e-03 3.660260466099955e-03 1.17796e-14 4.81481e-14 2 -2.835443740482360e-03 -2.835443740479772e-03 2.58864e-15 2.11215e-13 3 1.747611923786659e-03 1.747611923778754e-03 7.90405e-15 2.38191e-14 ----------------------------------------------------------------------------------------------------- 13 Ne 1 -3.137327103677638e-02 -3.137327103673997e-02 3.64153e-14 1.19384e-13 2 2.599553007098180e-02 2.599553007096108e-02 2.07195e-14 1.14967e-13 3 1.581730725693677e-02 1.581730725695555e-02 1.87871e-14 8.30596e-13 ----------------------------------------------------------------------------------------------------- 14 Ne 1 -5.472413462896715e-03 -5.472413462894826e-03 1.88911e-15 1.87159e-14 2 -6.746999238905376e-03 -6.746999238909863e-03 4.48773e-15 4.76945e-14 3 7.703703360108753e-03 7.703703360112534e-03 3.78083e-15 8.37524e-15 ----------------------------------------------------------------------------------------------------- 15 Ar 1 -7.039765421953783e-03 -7.039765421964063e-03 1.02800e-14 4.20653e-14 2 1.515868670681927e-01 1.515868670680689e-01 1.23818e-13 4.88248e-13 3 -8.347395007821026e-02 -8.347395007810146e-02 1.08802e-13 1.56181e-13 ----------------------------------------------------------------------------------------------------- 16 Ar 1 3.100992441163233e-02 3.100992441163205e-02 2.81025e-16 2.65333e-13 2 5.856123608968624e-03 5.856123608993435e-03 2.48109e-14 7.40406e-14 3 -2.274762854971134e-02 -2.274762854968907e-02 2.22704e-14 1.38719e-13 ----------------------------------------------------------------------------------------------------- 17 Ar 1 -1.487298619595761e-01 -1.487298619592859e-01 2.90268e-13 1.02249e-12 * 2 -2.950771533812760e-02 -2.950771533809870e-02 2.89005e-14 7.22165e-14 3 2.022948182944309e-01 2.022948182943989e-01 3.20854e-14 4.96853e-13 ----------------------------------------------------------------------------------------------------- 18 Ar 1 -1.783486665218649e-02 -1.783486665215401e-02 3.24810e-14 1.79363e-13 2 -5.780907738990517e-02 -5.780907738983270e-02 7.24698e-14 3.67754e-13 3 -6.787913383148007e-02 -6.787913383149685e-02 1.67782e-14 5.64687e-14 ----------------------------------------------------------------------------------------------------- 19 Ne 1 9.216502195382047e-04 9.216502195451218e-04 6.91710e-15 5.31575e-14 2 7.801209795024155e-03 7.801209795049921e-03 2.57658e-14 1.74835e-13 3 -1.209604007078044e-02 -1.209604007077494e-02 5.50081e-15 9.59146e-14 ----------------------------------------------------------------------------------------------------- 20 Ne 1 6.732255493377629e-03 6.732255493355134e-03 2.24950e-14 4.91566e-12 * 2 1.009697155735789e-04 1.009697155762472e-04 2.66826e-15 1.58819e-13 3 -8.009098650901224e-03 -8.009098650868405e-03 3.28192e-14 4.41520e-13 ----------------------------------------------------------------------------------------------------- 21 Ar 1 -8.542280805738736e-02 -8.542280805731810e-02 6.92640e-14 1.65160e-13 2 -3.886402482749885e-02 -3.886402482743574e-02 6.31092e-14 1.24463e-13 3 -7.323766117181718e-02 -7.323766117182072e-02 3.53884e-15 6.71407e-14 ----------------------------------------------------------------------------------------------------- 22 Ar 1 6.058603668289298e-03 6.058603668294464e-03 5.16601e-15 7.97045e-14 2 -7.409706395097310e-02 -7.409706395095145e-02 2.16493e-14 1.15047e-13 3 1.050994178089607e-01 1.050994178089205e-01 4.01762e-14 6.09041e-13 ----------------------------------------------------------------------------------------------------- 23 Ar 1 4.506083768554214e-02 4.506083768549766e-02 4.44783e-14 3.89966e-14 2 -9.282576083895580e-03 -9.282576083885786e-03 9.79425e-15 1.92410e-13 3 5.377820416504808e-02 5.377820416501235e-02 3.57284e-14 1.87411e-12 * ----------------------------------------------------------------------------------------------------- 24 Ar 1 3.359040980737665e-02 3.359040980732796e-02 4.86902e-14 5.48415e-13 2 2.669358400338415e-02 2.669358400333620e-02 4.79512e-14 2.67123e-13 3 4.008689187546425e-02 4.008689187545308e-02 1.11647e-14 3.16983e-13 ----------------------------------------------------------------------------------------------------- 25 Ar 1 -7.050565244040326e-02 -7.050565244040137e-02 1.88738e-15 6.48925e-14 2 -3.468517153396386e-02 -3.468517153397619e-02 1.23304e-14 2.48121e-13 3 2.188367048420139e-02 2.188367048418264e-02 1.87489e-14 4.98213e-14 ----------------------------------------------------------------------------------------------------- 26 Ar 1 3.678879669895897e-02 3.678879669895924e-02 2.63678e-16 2.74225e-14 2 6.121036612266834e-02 6.121036612273623e-02 6.78901e-14 5.27071e-13 3 4.556476598329755e-02 4.556476598328654e-02 1.10120e-14 6.71116e-13 ----------------------------------------------------------------------------------------------------- 27 Ne 1 1.322680097544565e-03 1.322680097556397e-03 1.18321e-14 1.02284e-13 2 3.719676301342924e-02 3.719676301342872e-02 5.20417e-16 2.28755e-13 3 3.064615225783447e-02 3.064615225784102e-02 6.54338e-15 3.33407e-13 ----------------------------------------------------------------------------------------------------- 28 Ne 1 -5.128921374214531e-03 -5.128921374299706e-03 8.51749e-14 4.38100e-13 2 -3.600511042620475e-03 -3.600511042621785e-03 1.31058e-15 1.75710e-13 3 9.850493478019447e-03 9.850493478017298e-03 2.14932e-15 7.58716e-14 ----------------------------------------------------------------------------------------------------- 29 Ne 1 8.813516415014612e-03 8.813516415021927e-03 7.31533e-15 1.82973e-13 2 1.176483182599968e-02 1.176483182600599e-02 6.31266e-15 2.89276e-13 3 -3.594499650818193e-03 -3.594499650819517e-03 1.32403e-15 2.18671e-14 ----------------------------------------------------------------------------------------------------- 30 Ne 1 4.126282439871704e-03 4.126282439874110e-03 2.40693e-15 1.01055e-13 2 -1.054318108391772e-02 -1.054318108390725e-02 1.04760e-14 1.98851e-14 3 -5.679610365199525e-04 -5.679610365278101e-04 7.85765e-15 6.32712e-14 ----------------------------------------------------------------------------------------------------- 31 Ne 1 -1.093935334338071e-02 -1.093935334338902e-02 8.31106e-15 3.26341e-13 2 -1.310065287472442e-03 -1.310065287461760e-03 1.06820e-14 6.34033e-14 3 -7.546027049529815e-03 -7.546027049441236e-03 8.85785e-14 1.69411e-13 ----------------------------------------------------------------------------------------------------- 32 Ar 1 -1.049280152827606e-02 -1.049280152830004e-02 2.39756e-14 1.18995e-13 2 -1.659610322632148e-02 -1.659610322633257e-02 1.10953e-14 1.79676e-13 3 -1.018951811294881e-02 -1.018951811296773e-02 1.89206e-14 6.85667e-13 ----------------------------------------------------------------------------------------------------- * 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 = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 2.64264e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.08846e-11 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 3.08846e-11 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.