!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 Supported species : Ce Cl H Na O Si 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 = Ce | a0 = 5.152935981750488 | (Configuration in file "config-Ce.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ce 1 1.928013546160813e+00 1.928013546156010e+00 4.80305e-12 2.13296e-12 2 1.589335403030359e+00 1.589335403027007e+00 3.35221e-12 3.61511e-12 3 1.606257702849865e+00 1.606257702847106e+00 2.75913e-12 3.55360e-11 ----------------------------------------------------------------------------------------------------- 2 Ce 1 -1.442311912229584e+00 -1.442311912222456e+00 7.12808e-12 1.23634e-11 2 -2.665921899135725e-01 -2.665921899139507e-01 3.78142e-13 1.73320e-11 3 3.104278806160508e+00 3.104278806159940e+00 5.67990e-13 5.90044e-11 ----------------------------------------------------------------------------------------------------- 3 Ce 1 -3.496635740932218e-01 -3.496635740937052e-01 4.83391e-13 3.07127e-11 2 2.540780589804443e+00 2.540780589809123e+00 4.67981e-12 9.23843e-11 3 -1.095497271822350e+00 -1.095497271821219e+00 1.13087e-12 3.63587e-11 ----------------------------------------------------------------------------------------------------- 4 Ce 1 2.998623982723335e+00 2.998623982730448e+00 7.11209e-12 1.07806e-10 2 -7.379124627483996e-01 -7.379124627505271e-01 2.12752e-12 2.83604e-11 3 -5.573028954641428e-01 -5.573028954602171e-01 3.92575e-12 1.39743e-11 ----------------------------------------------------------------------------------------------------- 5 Ce 1 4.011361215332671e-01 4.011361215311480e-01 2.11903e-12 7.03920e-12 2 2.312338621699613e+00 2.312338621697320e+00 2.29283e-12 1.95271e-10 * 3 2.156094876258050e+00 2.156094876257939e+00 1.11022e-13 5.01283e-11 ----------------------------------------------------------------------------------------------------- 6 Ce 1 -2.101903161047248e+00 -2.101903161062015e+00 1.47669e-11 3.28795e-11 2 -6.214275132714469e-01 -6.214275132721284e-01 6.81566e-13 1.92358e-11 3 2.248552743428481e+00 2.248552743421155e+00 7.32570e-12 5.26272e-11 ----------------------------------------------------------------------------------------------------- 7 Ce 1 -1.552494211265697e+00 -1.552494211266328e+00 6.30607e-13 7.35274e-11 2 7.076215896272708e-01 7.076215896363885e-01 9.11771e-12 3.45945e-11 3 -1.876264774841180e+00 -1.876264774837832e+00 3.34799e-12 1.79914e-11 ----------------------------------------------------------------------------------------------------- 8 Ce 1 -8.914455344995356e-01 -8.914455344997985e-01 2.62901e-13 4.15821e-11 2 -2.656577235389051e+00 -2.656577235389161e+00 1.09690e-13 3.36673e-11 3 -1.587203070412645e+00 -1.587203070411218e+00 1.42708e-12 4.62259e-11 ----------------------------------------------------------------------------------------------------- 9 Ce 1 2.112876490714665e+00 2.112876490714572e+00 9.37028e-14 3.14477e-11 2 -3.190737520872505e-01 -3.190737520920666e-01 4.81609e-12 1.65031e-11 3 2.446674337839054e+00 2.446674337834981e+00 4.07363e-12 5.10423e-11 ----------------------------------------------------------------------------------------------------- 10 Ce 1 -1.602016347282539e+00 -1.602016347285114e+00 2.57527e-12 1.32758e-11 2 -1.865770446995928e+00 -1.865770447006045e+00 1.01170e-11 5.90596e-11 3 1.361183212325461e+00 1.361183212325199e+00 2.62679e-13 3.25384e-11 ----------------------------------------------------------------------------------------------------- 11 Ce 1 -1.485340282748514e+00 -1.485340282740044e+00 8.47034e-12 2.60409e-11 2 -3.059939456280082e-01 -3.059939456268461e-01 1.16207e-12 3.44229e-11 3 -1.580893680715417e+00 -1.580893680715696e+00 2.78222e-13 9.10294e-12 ----------------------------------------------------------------------------------------------------- 12 Ce 1 2.232000704008376e+00 2.232000704005882e+00 2.49401e-12 1.80167e-11 2 -1.247836743276804e+00 -1.247836743278851e+00 2.04703e-12 1.80491e-11 3 -1.357160707719215e+00 -1.357160707725788e+00 6.57363e-12 3.61844e-12 ----------------------------------------------------------------------------------------------------- 13 Ce 1 -5.008752347058359e-01 -5.008752347230946e-01 1.72586e-11 1.50845e-11 2 -6.055210084120265e-01 -6.055210084201640e-01 8.13749e-12 2.27823e-11 3 -1.432119010687388e+00 -1.432119010673219e+00 1.41696e-11 8.00797e-11 ----------------------------------------------------------------------------------------------------- 14 Ce 1 -9.367390735039151e-01 -9.367390735045178e-01 6.02740e-13 1.61119e-11 2 -8.844727538522088e-01 -8.844727538513772e-01 8.31557e-13 8.66995e-12 3 9.436999927381149e-01 9.436999927373372e-01 7.77711e-13 2.40757e-11 ----------------------------------------------------------------------------------------------------- 15 Ce 1 1.535494281751192e+00 1.535494281750363e+00 8.28226e-13 4.43832e-11 2 8.844053193610846e-01 8.844053193611113e-01 2.67564e-14 1.66884e-11 3 -3.141476800084400e-02 -3.141476799351328e-02 7.33072e-12 7.47309e-11 ----------------------------------------------------------------------------------------------------- 16 Ce 1 1.138501470274026e+00 1.138501470282262e+00 8.23519e-12 1.17520e-10 2 8.432017673241995e-01 8.432017673217618e-01 2.43772e-12 1.18747e-10 3 2.473052007578244e-01 2.473052007598859e-01 2.06152e-12 3.04903e-11 ----------------------------------------------------------------------------------------------------- 17 Ce 1 2.119397358323139e+00 2.119397358312265e+00 1.08744e-11 3.36007e-11 2 2.294351033055361e+00 2.294351033055612e+00 2.50466e-13 2.58988e-11 3 3.218024019525071e-01 3.218024019502495e-01 2.25764e-12 3.77670e-12 ----------------------------------------------------------------------------------------------------- 18 Ce 1 -7.485107261333959e-01 -7.485107261317837e-01 1.61215e-12 7.66898e-12 2 -1.170433569270287e+00 -1.170433569267141e+00 3.14548e-12 1.76146e-11 3 6.718351332265814e-01 6.718351332198342e-01 6.74716e-12 7.87082e-12 ----------------------------------------------------------------------------------------------------- 19 Ce 1 3.601669442578221e-01 3.601669442594001e-01 1.57802e-12 2.60382e-11 2 2.252848761155432e+00 2.252848761165556e+00 1.01235e-11 2.07989e-11 3 -1.857185134390941e+00 -1.857185134383915e+00 7.02638e-12 7.18048e-12 ----------------------------------------------------------------------------------------------------- 20 Ce 1 1.649179622489959e+00 1.649179622489834e+00 1.24567e-13 8.68439e-12 2 -8.668589155550442e-01 -8.668589155584929e-01 3.44869e-12 2.46292e-12 3 -1.953728982226199e+00 -1.953728982229736e+00 3.53673e-12 3.66107e-12 ----------------------------------------------------------------------------------------------------- 21 Ce 1 -6.129383198202829e-01 -6.129383198200884e-01 1.94511e-13 3.40982e-10 * 2 1.579313245768988e+00 1.579313245788291e+00 1.93037e-11 1.61407e-10 * 3 7.498355027121106e-01 7.498355027157375e-01 3.62688e-12 2.94452e-11 ----------------------------------------------------------------------------------------------------- 22 Ce 1 -6.926697699900672e-01 -6.926697699784296e-01 1.16377e-11 4.02420e-11 2 3.785433608603428e-01 3.785433608588191e-01 1.52373e-12 4.40539e-11 3 1.885371262610102e+00 1.885371262610128e+00 2.68674e-14 1.32714e-11 ----------------------------------------------------------------------------------------------------- 23 Ce 1 -1.797328669625328e+00 -1.797328669624506e+00 8.22453e-13 4.42837e-11 2 1.271362758610741e+00 1.271362758616845e+00 6.10401e-12 5.51894e-11 3 -1.187316128869029e+00 -1.187316128871090e+00 2.06080e-12 2.09357e-10 * ----------------------------------------------------------------------------------------------------- 24 Ce 1 6.819679888121426e-01 6.819679888115051e-01 6.37490e-13 5.28970e-11 2 -5.045243664883763e-01 -5.045243664855896e-01 2.78666e-12 2.79046e-11 3 -2.753541738523600e+00 -2.753541738519481e+00 4.11893e-12 3.45359e-11 ----------------------------------------------------------------------------------------------------- 25 Ce 1 -5.623787869666700e-01 -5.623787869566348e-01 1.00352e-11 6.12616e-11 2 -7.741127465133248e-01 -7.741127465154903e-01 2.16549e-12 2.02989e-11 3 5.643399173584608e-01 5.643399173528122e-01 5.64859e-12 1.17280e-11 ----------------------------------------------------------------------------------------------------- 26 Ce 1 -4.703326987865883e-01 -4.703326987882702e-01 1.68188e-12 2.05567e-11 2 5.371059871348401e-01 5.371059871405545e-01 5.71432e-12 4.27370e-10 * 3 4.142113792458132e-01 4.142113792444326e-01 1.38062e-12 5.69239e-12 ----------------------------------------------------------------------------------------------------- 27 Ce 1 5.410150080083378e-01 5.410150080054519e-01 2.88591e-12 2.20649e-11 2 -1.263769821992002e+00 -1.263769821990554e+00 1.44840e-12 8.54119e-11 3 2.070882849329464e-01 2.070882848779046e-01 5.50418e-11 1.39087e-10 ----------------------------------------------------------------------------------------------------- 28 Ce 1 4.566532115130150e-01 4.566532115162227e-01 3.20777e-12 3.98520e-11 2 -2.893933538471582e-01 -2.893933538461411e-01 1.01713e-12 3.07270e-11 3 -1.017025364471440e+00 -1.017025364468721e+00 2.71938e-12 5.14950e-11 ----------------------------------------------------------------------------------------------------- 29 Ce 1 6.782664470982032e-01 6.782664470970360e-01 1.16718e-12 2.25986e-12 2 7.044477367963738e-01 7.044477367974384e-01 1.06459e-12 3.66897e-11 3 2.036056918241174e+00 2.036056918243331e+00 2.15650e-12 3.19447e-11 ----------------------------------------------------------------------------------------------------- 30 Ce 1 -2.138095094858764e+00 -2.138095094854040e+00 4.72378e-12 3.47571e-11 2 -1.929761162214429e+00 -1.929761162214545e+00 1.16351e-13 2.96276e-11 3 8.380116089481944e-01 8.380116089458327e-01 2.36167e-12 2.31417e-11 ----------------------------------------------------------------------------------------------------- 31 Ce 1 -2.089645971525753e+00 -2.089645971523578e+00 2.17426e-12 3.64264e-11 2 -1.392595487425807e-02 -1.392595486290904e-02 1.13490e-11 2.34136e-11 3 -1.538705802393387e+00 -1.538705802390304e+00 3.08265e-12 1.28957e-10 ----------------------------------------------------------------------------------------------------- 32 Ce 1 1.141396191414645e+00 1.141396191416705e+00 2.06035e-12 2.63767e-12 2 -1.571698231899473e+00 -1.571698231900646e+00 1.17284e-12 1.71102e-10 * 3 -1.977239951047469e+00 -1.977239951044220e+00 3.24940e-12 4.68052e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 8.14956e-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 = Cl | a0 = 8.142903327941895 | (Configuration in file "config-Cl.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cl 1 -4.254328825235076e-02 -4.254328825160695e-02 7.43808e-13 3.58645e-12 2 -6.061164867475945e-02 -6.061164867439369e-02 3.65756e-13 4.92980e-12 3 -6.567923713969233e-02 -6.567923714044817e-02 7.55840e-13 1.13990e-11 ----------------------------------------------------------------------------------------------------- 2 Cl 1 -6.184625301605371e-02 -6.184625301407586e-02 1.97786e-12 3.49788e-11 2 -5.959722308977587e-02 -5.959722309063526e-02 8.59396e-13 4.21482e-12 3 -2.201112856059211e-01 -2.201112856008700e-01 5.05107e-12 3.33170e-11 ----------------------------------------------------------------------------------------------------- 3 Cl 1 2.695699709024553e-02 2.695699708987072e-02 3.74815e-13 2.28096e-11 2 -1.680427352509698e-01 -1.680427352513396e-01 3.69843e-13 1.12618e-11 3 -7.212348967638595e-02 -7.212348967664180e-02 2.55851e-13 2.68384e-12 ----------------------------------------------------------------------------------------------------- 4 Cl 1 -1.300793543577808e-01 -1.300793543573689e-01 4.11976e-13 3.33486e-12 2 1.147526569168344e-01 1.147526569144030e-01 2.43139e-12 1.08336e-11 3 -4.675231418291818e-02 -4.675231418515809e-02 2.23990e-12 5.60203e-12 ----------------------------------------------------------------------------------------------------- 5 Cl 1 -3.818828452078767e-02 -3.818828452025850e-02 5.29174e-13 5.49876e-12 2 -1.033464575451904e-01 -1.033464575446935e-01 4.96880e-13 5.27144e-12 3 -1.196156488723490e-01 -1.196156488729217e-01 5.72736e-13 8.54196e-12 ----------------------------------------------------------------------------------------------------- 6 Cl 1 1.333189002035173e-01 1.333189002046578e-01 1.14048e-12 1.07496e-11 2 -5.374108390705298e-02 -5.374108390414760e-02 2.90538e-12 2.10514e-11 3 -1.110978762183685e-01 -1.110978762164601e-01 1.90840e-12 1.54826e-11 ----------------------------------------------------------------------------------------------------- 7 Cl 1 1.145696987383113e-01 1.145696987402213e-01 1.90996e-12 7.00920e-12 2 -7.376397650705992e-02 -7.376397650498241e-02 2.07750e-12 2.69786e-12 3 2.106916709791063e-02 2.106916709769569e-02 2.14946e-13 3.31724e-13 ----------------------------------------------------------------------------------------------------- 8 Cl 1 8.217711661167951e-02 8.217711661323090e-02 1.55140e-12 2.74489e-12 2 -3.332864486334802e-02 -3.332864486951273e-02 6.16471e-12 1.40627e-11 3 6.125627884963664e-02 6.125627885039739e-02 7.60746e-13 2.27088e-12 ----------------------------------------------------------------------------------------------------- 9 Cl 1 -6.222775610822987e-02 -6.222775610795953e-02 2.70339e-13 3.46901e-12 2 -2.611958531727506e-02 -2.611958531805304e-02 7.77982e-13 1.40160e-12 3 -7.516507681182485e-02 -7.516507680817110e-02 3.65376e-12 1.10594e-11 ----------------------------------------------------------------------------------------------------- 10 Cl 1 -5.768434326909680e-03 -5.768434324336205e-03 2.57348e-12 1.69321e-11 2 6.147621010690462e-02 6.147621010869395e-02 1.78933e-12 3.31673e-11 3 -9.044576170916381e-02 -9.044576170918942e-02 2.56045e-14 2.54750e-12 ----------------------------------------------------------------------------------------------------- 11 Cl 1 -1.159557477569964e-01 -1.159557477603395e-01 3.34302e-12 6.62381e-12 2 7.009905895489674e-02 7.009905895359726e-02 1.29947e-12 1.18167e-11 3 7.424682850279295e-02 7.424682850587662e-02 3.08367e-12 5.64028e-12 ----------------------------------------------------------------------------------------------------- 12 Cl 1 -7.274356149313807e-02 -7.274356149241525e-02 7.22825e-13 7.28141e-12 2 9.127981888491953e-02 9.127981888240326e-02 2.51626e-12 1.18884e-11 3 1.010306667496859e-02 1.010306667463831e-02 3.30276e-13 5.10203e-12 ----------------------------------------------------------------------------------------------------- 13 Cl 1 -7.591454329843048e-02 -7.591454330245770e-02 4.02722e-12 1.05857e-11 2 5.740752676062391e-02 5.740752676007863e-02 5.45286e-13 1.53190e-11 3 -2.219691643321591e-01 -2.219691643330802e-01 9.21097e-13 1.84131e-11 ----------------------------------------------------------------------------------------------------- 14 Cl 1 5.562418607065182e-02 5.562418607137039e-02 7.18571e-13 6.50702e-12 2 6.735417730837555e-02 6.735417730987163e-02 1.49608e-12 1.00544e-11 3 -5.700813212792208e-02 -5.700813212807896e-02 1.56881e-13 8.33043e-12 ----------------------------------------------------------------------------------------------------- 15 Cl 1 1.931523508094346e-01 1.931523508070569e-01 2.37771e-12 5.85165e-12 2 2.352966379832240e-02 2.352966379850520e-02 1.82798e-13 4.26541e-12 3 1.085682806500620e-01 1.085682806509781e-01 9.16142e-13 1.66639e-11 ----------------------------------------------------------------------------------------------------- 16 Cl 1 3.603199874051651e-02 3.603199874272618e-02 2.20967e-12 9.31953e-12 2 1.424580050495775e-01 1.424580050542497e-01 4.67221e-12 1.19920e-11 3 -4.865011795365993e-02 -4.865011795550128e-02 1.84135e-12 5.08232e-12 ----------------------------------------------------------------------------------------------------- 17 Cl 1 -1.706563396379952e-01 -1.706563396388952e-01 9.00002e-13 1.47599e-12 2 -2.137519541539718e-01 -2.137519541535838e-01 3.87995e-13 4.66796e-12 3 6.063761438876434e-02 6.063761438843435e-02 3.29993e-13 2.76200e-11 ----------------------------------------------------------------------------------------------------- 18 Cl 1 5.209739159485155e-02 5.209739159460183e-02 2.49724e-13 5.94006e-12 2 1.123750852902070e-01 1.123750852930717e-01 2.86465e-12 5.65785e-12 3 -2.168264959355823e-02 -2.168264959493452e-02 1.37628e-12 1.26284e-11 ----------------------------------------------------------------------------------------------------- 19 Cl 1 4.490238507139238e-02 4.490238507222894e-02 8.36560e-13 7.78192e-12 2 -1.416460437777964e-01 -1.416460437789377e-01 1.14139e-12 8.94690e-12 3 1.284406388908787e-01 1.284406388900407e-01 8.37969e-13 5.45594e-12 ----------------------------------------------------------------------------------------------------- 20 Cl 1 -1.269810917954897e-01 -1.269810917918443e-01 3.64536e-12 2.24736e-11 2 5.625207382579481e-02 5.625207382268313e-02 3.11168e-12 2.71513e-11 3 1.096975554652825e-01 1.096975554695343e-01 4.25179e-12 1.14670e-11 ----------------------------------------------------------------------------------------------------- 21 Cl 1 -2.596476013864135e-02 -2.596476013975904e-02 1.11769e-12 6.68629e-12 2 -1.237826749050783e-01 -1.237826749038110e-01 1.26724e-12 1.44332e-11 3 2.495975317675607e-02 2.495975317275473e-02 4.00134e-12 1.31361e-11 ----------------------------------------------------------------------------------------------------- 22 Cl 1 1.408313139942524e-01 1.408313139940547e-01 1.97758e-13 1.84789e-11 2 2.989543775898277e-02 2.989543776097638e-02 1.99361e-12 2.25999e-12 3 -6.413944627067682e-02 -6.413944627022028e-02 4.56538e-13 4.88401e-12 ----------------------------------------------------------------------------------------------------- 23 Cl 1 9.796942984699443e-02 9.796942984617692e-02 8.17513e-13 8.79112e-12 2 -1.169192829459521e-01 -1.169192829464366e-01 4.84515e-13 1.19681e-11 3 8.909330956518555e-02 8.909330956204632e-02 3.13922e-12 1.48313e-11 ----------------------------------------------------------------------------------------------------- 24 Cl 1 -8.590258879377054e-02 -8.590258879310653e-02 6.64011e-13 3.33104e-12 2 3.247685412535050e-02 3.247685412619684e-02 8.46344e-13 1.15402e-11 3 1.115680504285356e-01 1.115680504302426e-01 1.70693e-12 5.72967e-12 ----------------------------------------------------------------------------------------------------- 25 Cl 1 -8.813986916104681e-02 -8.813986916189048e-02 8.43672e-13 5.97232e-12 2 -2.907540491289606e-02 -2.907540491182222e-02 1.07384e-12 5.23327e-12 3 -3.334460616780389e-02 -3.334460616496566e-02 2.83822e-12 1.32876e-11 ----------------------------------------------------------------------------------------------------- 26 Cl 1 -5.235105553429382e-02 -5.235105553267998e-02 1.61384e-12 3.45477e-12 2 9.279050874846066e-02 9.279050874959241e-02 1.13175e-12 2.04362e-11 3 6.733184676008315e-02 6.733184675992501e-02 1.58137e-13 2.22583e-11 ----------------------------------------------------------------------------------------------------- 27 Cl 1 5.390871690043137e-02 5.390871690043026e-02 1.11022e-15 1.66017e-11 2 -2.908321918508782e-02 -2.908321918567924e-02 5.91416e-13 1.34488e-12 3 8.870106608939771e-02 8.870106608587251e-02 3.52519e-12 6.76960e-12 ----------------------------------------------------------------------------------------------------- 28 Cl 1 -6.499059761347242e-02 -6.499059761473641e-02 1.26399e-12 3.90389e-12 2 9.062510051321150e-02 9.062510051266986e-02 5.41636e-13 5.88155e-12 3 5.512009753489489e-02 5.512009753445635e-02 4.38538e-13 8.45655e-12 ----------------------------------------------------------------------------------------------------- 29 Cl 1 1.868926235870992e-02 1.868926235749653e-02 1.21339e-12 4.95615e-12 2 3.218341712029940e-02 3.218341711946140e-02 8.37996e-13 1.42564e-11 3 9.028992356831853e-02 9.028992356809987e-02 2.18658e-13 1.68818e-10 * ----------------------------------------------------------------------------------------------------- 30 Cl 1 1.032267392449784e-01 1.032267392491943e-01 4.21588e-12 1.03072e-11 2 6.490908856700704e-02 6.490908856843007e-02 1.42303e-12 6.68782e-12 3 1.895677318612316e-02 1.895677319030372e-02 4.18056e-12 1.18086e-11 ----------------------------------------------------------------------------------------------------- 31 Cl 1 9.047419104202854e-02 9.047419104020440e-02 1.82414e-12 4.35285e-12 2 2.824665286462859e-02 2.824665286424538e-02 3.83207e-13 1.30461e-12 3 5.138997170197569e-02 5.138997170273316e-02 7.57470e-13 8.70484e-12 ----------------------------------------------------------------------------------------------------- 32 Cl 1 -2.367715251260829e-02 -2.367715251321300e-02 6.04711e-13 3.95658e-12 2 6.469859844181686e-02 6.469859844248103e-02 6.64177e-13 1.37194e-11 3 7.635458413083708e-02 7.635458413572668e-02 4.88960e-12 1.20462e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 10, direction = 1: |F_model - F_numer| error = ----------------------- = 4.46131e-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 = H | a0 = 2.428264617919922 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -3.987905695088450e-02 -3.987905695092025e-02 3.57492e-14 8.59973e-12 2 2.278468078143016e-01 2.278468078144357e-01 1.34143e-13 1.72415e-12 3 2.055065575173816e-01 2.055065575182731e-01 8.91509e-13 1.92672e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 2.510751789500468e+00 2.510751789500637e+00 1.68754e-13 1.20023e-10 2 -2.696167382328811e+00 -2.696167382361470e+00 3.26588e-11 8.10343e-11 3 -1.863377692003473e+00 -1.863377692019198e+00 1.57243e-11 1.54430e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 -1.450437899395773e+00 -1.450437899418547e+00 2.27747e-11 1.29103e-10 2 3.603218489774700e+00 3.603218489783900e+00 9.19975e-12 8.43170e-11 3 2.845690469779441e+00 2.845690469792959e+00 1.35190e-11 4.72009e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 -3.020712164260650e+00 -3.020712164245296e+00 1.53548e-11 1.76192e-11 2 -2.425182167756686e+00 -2.425182167753874e+00 2.81153e-12 1.67821e-10 3 -4.378124930681552e-01 -4.378124930648706e-01 3.28459e-12 6.02914e-11 ----------------------------------------------------------------------------------------------------- 5 H 1 -4.427295868280815e+00 -4.427295868277686e+00 3.12905e-12 3.77058e-11 2 -4.216921391340059e-01 -4.216921391405934e-01 6.58756e-12 8.94135e-11 3 -2.661115731199406e+00 -2.661115731193125e+00 6.28031e-12 1.68199e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 1.981207893363926e+00 1.981207893370107e+00 6.18083e-12 1.72191e-11 2 1.671647615974412e+00 1.671647615965013e+00 9.39893e-12 4.99094e-11 3 -8.659107416872313e-01 -8.659107416845291e-01 2.70217e-12 1.56171e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 -2.051785588198695e+00 -2.051785588194370e+00 4.32454e-12 1.46441e-10 2 3.101271765664763e+00 3.101271765676497e+00 1.17337e-11 2.83507e-11 3 1.098808669579099e+00 1.098808669578128e+00 9.70779e-13 5.08054e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 3.408154792238240e+00 3.408154792237708e+00 5.32019e-13 2.91802e-11 2 -2.713360114088875e+00 -2.713360114094741e+00 5.86553e-12 2.81339e-11 3 3.313194299364028e+00 3.313194299381860e+00 1.78320e-11 2.59219e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 2.043562404084882e+00 2.043562404084260e+00 6.21281e-13 3.27196e-11 2 -8.310690216574822e-01 -8.310690216498164e-01 7.66576e-12 5.03911e-11 3 3.028466639932880e+00 3.028466639941594e+00 8.71436e-12 1.56080e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 -5.334055240775853e-01 -5.334055240806906e-01 3.10529e-12 6.97009e-12 2 1.804286427392502e+00 1.804286427398679e+00 6.17772e-12 8.43858e-12 3 4.685903791564077e-01 4.685903791420268e-01 1.43808e-11 1.09713e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 -2.313090790054209e+00 -2.313090790119181e+00 6.49720e-11 1.42408e-10 2 5.609344722975107e-01 5.609344722946540e-01 2.85671e-12 3.11879e-11 3 -4.204643556199189e+00 -4.204643556199883e+00 6.93667e-13 9.69385e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 5.581023246815850e-01 5.581023246800323e-01 1.55276e-12 2.58629e-11 2 1.936299881306395e+00 1.936299881308081e+00 1.68621e-12 7.05376e-11 3 -6.423013930533567e-01 -6.423013930504410e-01 2.91567e-12 2.43121e-11 ----------------------------------------------------------------------------------------------------- 13 H 1 9.599981513951843e-01 9.599981513964236e-01 1.23934e-12 2.31261e-11 2 1.857490353497812e+00 1.857490353495015e+00 2.79732e-12 2.16502e-11 3 -1.392029638305314e+00 -1.392029638304999e+00 3.14859e-13 3.46121e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 -8.206311618582660e-01 -8.206311618565603e-01 1.70575e-12 3.33530e-11 2 -1.084158803347460e+00 -1.084158803355757e+00 8.29714e-12 2.82290e-11 3 -7.315310762084352e-02 -7.315310761989052e-02 9.53002e-13 9.36051e-12 ----------------------------------------------------------------------------------------------------- 15 H 1 4.658551733506179e-01 4.658551733490608e-01 1.55709e-12 4.50476e-11 2 -4.075506193458967e-01 -4.075506193520605e-01 6.16379e-12 2.54100e-11 3 -5.672167360519863e-01 -5.672167360547345e-01 2.74825e-12 1.34107e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.561843563275140e+00 -1.561843563281740e+00 6.60028e-12 6.32667e-11 2 1.598107933547740e+00 1.598107933549686e+00 1.94555e-12 9.82934e-11 3 2.304855349300043e+00 2.304855349301412e+00 1.36824e-12 7.97042e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 -1.060600068186377e-02 -1.060600068108162e-02 7.82143e-13 6.95009e-12 2 1.562169153483052e+00 1.562169153483479e+00 4.26992e-13 2.72753e-11 3 2.371735499190156e+00 2.371735499199801e+00 9.64562e-12 5.49116e-12 ----------------------------------------------------------------------------------------------------- 18 H 1 2.448389452527070e+00 2.448389452615015e+00 8.79448e-11 5.51987e-10 * 2 -5.332491947398755e+00 -5.332491947404391e+00 5.63638e-12 1.40487e-10 3 -1.659859624050460e+00 -1.659859624027275e+00 2.31843e-11 2.43775e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.180701546064563e+00 -1.180701546030971e+00 3.35914e-11 4.57068e-05 * 2 5.035390214733937e-01 5.035390214864254e-01 1.30317e-11 1.67653e-10 3 3.179954451132744e-01 3.179954451126140e-01 6.60416e-13 2.38596e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 -1.247284442147462e-01 -1.247284442192449e-01 4.49868e-12 3.07636e-12 2 -2.788159195103535e+00 -2.788159195102429e+00 1.10623e-12 1.80513e-11 3 -1.625286604344047e+00 -1.625286604347240e+00 3.19367e-12 8.94795e-12 ----------------------------------------------------------------------------------------------------- 21 H 1 3.070618968409318e+00 3.070618968401515e+00 7.80309e-12 1.06240e-10 2 -1.327153524795747e+00 -1.327153524796328e+00 5.81757e-13 2.89667e-08 * 3 3.558789322795642e+00 3.558789322796822e+00 1.18039e-12 1.70764e-09 * ----------------------------------------------------------------------------------------------------- 22 H 1 1.970274349065490e+00 1.970274349073144e+00 7.65432e-12 4.50833e-11 2 -2.787518639066273e-01 -2.787518639141504e-01 7.52315e-12 4.50968e-11 3 -1.134716320459243e+00 -1.134716320460476e+00 1.23279e-12 2.56344e-11 ----------------------------------------------------------------------------------------------------- 23 H 1 -2.870345196752731e+00 -2.870345196775575e+00 2.28439e-11 4.90568e-11 2 4.382316152138748e-01 4.382316151882975e-01 2.55774e-11 5.57010e-10 * 3 -2.330832618779114e+00 -2.330832618781194e+00 2.08011e-12 3.59592e-11 ----------------------------------------------------------------------------------------------------- 24 H 1 -1.780208443740861e+00 -1.780208443776601e+00 3.57403e-11 4.18767e-11 2 -3.299921443982432e+00 -3.299921443968015e+00 1.44165e-11 1.76779e-10 3 8.492936991130768e-01 8.492936990990848e-01 1.39920e-11 3.03177e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 -7.754379648139993e-02 -7.754379648383804e-02 2.43811e-12 7.54438e-11 2 1.921107245236990e-01 1.921107245229994e-01 6.99579e-13 6.41983e-11 3 -4.524406710369638e-02 -4.524406710100412e-02 2.69226e-12 6.77089e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 1.819596349216464e+00 1.819596349204593e+00 1.18712e-11 2.01337e-11 2 3.294144978771958e-01 3.294144978877731e-01 1.05773e-11 4.83124e-11 3 -1.735125727345767e+00 -1.735125727344757e+00 1.00986e-12 1.83151e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 -4.446122214003151e-01 -4.446122214089592e-01 8.64409e-12 2.23068e-11 2 1.650775783480242e-01 1.650775783482274e-01 2.03226e-13 3.70193e-11 3 6.131333451646107e-01 6.131333451691938e-01 4.58311e-12 2.69935e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 -5.502700249299148e-02 -5.502700249449518e-02 1.50370e-12 1.79694e-11 2 -5.219454616807440e-02 -5.219454616781234e-02 2.62061e-13 3.01045e-10 * 3 -3.199361007688140e-02 -3.199361007503027e-02 1.85114e-12 7.66470e-12 ----------------------------------------------------------------------------------------------------- 29 H 1 1.845815098500082e+00 1.845815098501280e+00 1.19793e-12 8.40801e-11 2 1.262382102417594e+00 1.262382102419955e+00 2.36122e-12 1.27085e-11 3 6.978208106087764e-01 6.978208106068700e-01 1.90647e-12 3.37075e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 1.724040563204298e-01 1.724040563159850e-01 4.44478e-12 4.76076e-11 2 1.787466333994344e-01 1.787466333981778e-01 1.25658e-12 3.45088e-12 3 -3.840149275148047e-02 -3.840149275169667e-02 2.16202e-13 4.11736e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.070978118167516e+00 -1.070978118163090e+00 4.42602e-12 4.65468e-11 2 3.485139897198303e+00 3.485139897203061e+00 4.75753e-12 2.75553e-11 3 -5.807442925846371e-01 -5.807442925879402e-01 3.30314e-12 1.11399e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 5.791015836952510e-01 5.791015836958945e-01 6.43485e-13 5.58309e-12 2 -8.200622021903213e-01 -8.200622021888166e-01 1.50469e-12 2.53939e-11 3 2.158849600694630e-01 2.158849600660683e-01 3.39470e-12 7.81340e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 7.37454e-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. MONOATOMIC STRUCTURE -- Species = Na | a0 = 7.009360313415527 | (Configuration in file "config-Na.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Na 1 -2.210334633895606e-01 -2.210334633894144e-01 1.46161e-13 1.07014e-12 2 -2.269278558265384e-01 -2.269278558265297e-01 8.68750e-15 3.32792e-12 3 -1.547388751889380e-01 -1.547388751888219e-01 1.16129e-13 2.87825e-13 ----------------------------------------------------------------------------------------------------- 2 Na 1 2.030896409991864e-01 2.030896409992532e-01 6.68354e-14 6.26638e-13 2 5.366948665768977e-02 5.366948665743547e-02 2.54297e-13 1.08812e-12 3 -4.078048358886842e-01 -4.078048358888687e-01 1.84464e-13 2.43722e-12 ----------------------------------------------------------------------------------------------------- 3 Na 1 -2.120783156809436e-01 -2.120783156808528e-01 9.08718e-14 2.06701e-12 2 -4.652120023619308e-01 -4.652120023619638e-01 3.29181e-14 1.03562e-12 3 1.417626149716599e-01 1.417626149716106e-01 4.92384e-14 1.59897e-12 ----------------------------------------------------------------------------------------------------- 4 Na 1 -3.814805359650347e-01 -3.814805359646640e-01 3.70759e-13 4.83458e-12 * 2 -1.662213735160386e-01 -1.662213735158185e-01 2.20018e-13 1.03537e-12 3 1.488074807199896e-01 1.488074807201581e-01 1.68532e-13 2.09399e-12 ----------------------------------------------------------------------------------------------------- 5 Na 1 -2.202891375389997e-02 -2.202891375364987e-02 2.50095e-13 8.95471e-13 2 -3.365964729491703e-01 -3.365964729494994e-01 3.29070e-13 7.49956e-13 3 -4.054702813096590e-01 -4.054702813098321e-01 1.73195e-13 4.72400e-13 ----------------------------------------------------------------------------------------------------- 6 Na 1 2.849016366093250e-01 2.849016366093782e-01 5.31797e-14 1.01086e-13 2 8.894844834905394e-02 8.894844834942663e-02 3.72688e-13 2.23377e-13 3 -4.651624069974510e-01 -4.651624069970441e-01 4.06952e-13 4.53526e-13 ----------------------------------------------------------------------------------------------------- 7 Na 1 3.276369253248308e-01 3.276369253246901e-01 1.40721e-13 1.87073e-12 2 -3.673407402433676e-01 -3.673407402430912e-01 2.76390e-13 1.94872e-12 3 1.840611666223003e-01 1.840611666223990e-01 9.86711e-14 5.75429e-13 ----------------------------------------------------------------------------------------------------- 8 Na 1 1.940310956548705e-01 1.940310956548533e-01 1.72362e-14 1.51734e-12 2 1.629773047628588e-01 1.629773047631593e-01 3.00482e-13 2.59989e-12 3 -5.446212897702882e-02 -5.446212897706564e-02 3.68178e-14 3.64664e-12 ----------------------------------------------------------------------------------------------------- 9 Na 1 -3.127052884552032e-01 -3.127052884549806e-01 2.22600e-13 1.01308e-12 2 1.838915876292990e-01 1.838915876296971e-01 3.98126e-13 9.63035e-13 3 -3.092921452969437e-01 -3.092921452967700e-01 1.73694e-13 6.08458e-13 ----------------------------------------------------------------------------------------------------- 10 Na 1 6.725176746515814e-02 6.725176746514085e-02 1.72917e-14 6.33452e-13 2 2.246849723139141e-01 2.246849723136966e-01 2.17493e-13 2.51862e-12 3 -2.728024867796657e-01 -2.728024867797268e-01 6.10623e-14 1.79340e-12 ----------------------------------------------------------------------------------------------------- 11 Na 1 -1.314852172017347e-01 -1.314852172021285e-01 3.93824e-13 9.38721e-13 2 1.516066060190457e-01 1.516066060191764e-01 1.30729e-13 2.84411e-13 3 -1.306432820069979e-01 -1.306432820073836e-01 3.85719e-13 8.29975e-13 ----------------------------------------------------------------------------------------------------- 12 Na 1 -3.870924854220588e-01 -3.870924854217787e-01 2.80054e-13 9.46299e-13 2 1.899797711382538e-01 1.899797711382877e-01 3.39173e-14 3.77298e-12 3 -6.371667676243073e-02 -6.371667676251089e-02 8.01581e-14 1.38313e-12 ----------------------------------------------------------------------------------------------------- 13 Na 1 -2.068168962539239e-01 -2.068168962537300e-01 1.93956e-13 2.26441e-12 2 -9.479287818465051e-02 -9.479287818493258e-02 2.82066e-13 1.43871e-12 3 -5.257741233390599e-01 -5.257741233390089e-01 5.10703e-14 2.89824e-12 ----------------------------------------------------------------------------------------------------- 14 Na 1 2.924249404613015e-01 2.924249404612678e-01 3.36953e-14 1.92618e-12 2 3.107746830939276e-01 3.107746830940951e-01 1.67533e-13 1.35819e-12 3 -3.045431810067484e-01 -3.045431810064976e-01 2.50799e-13 7.31248e-13 ----------------------------------------------------------------------------------------------------- 15 Na 1 4.495414721670548e-01 4.495414721669475e-01 1.07248e-13 1.00686e-12 2 -8.731979080934547e-02 -8.731979080914395e-02 2.01519e-13 1.47675e-12 3 2.738742208416716e-01 2.738742208417755e-01 1.03861e-13 3.19294e-11 * ----------------------------------------------------------------------------------------------------- 16 Na 1 -9.394855294375787e-02 -9.394855294374027e-02 1.75970e-14 4.96242e-13 2 4.457647222400206e-01 4.457647222388602e-01 1.16046e-12 5.85421e-13 3 1.345684599475744e-01 1.345684599473070e-01 2.67397e-13 1.39294e-12 ----------------------------------------------------------------------------------------------------- 17 Na 1 -2.044225461334762e-01 -2.044225461330241e-01 4.52111e-13 6.00270e-13 2 -2.031203051237251e-01 -2.031203051237147e-01 1.04361e-14 1.55073e-12 3 2.388451134793241e-02 2.388451134801528e-02 8.28712e-14 1.75564e-12 ----------------------------------------------------------------------------------------------------- 18 Na 1 -1.602238639072755e-01 -1.602238639075652e-01 2.89629e-13 2.23865e-12 2 -1.153439348344134e-01 -1.153439348345416e-01 1.28175e-13 1.65756e-12 3 6.955664706166921e-02 6.955664706162457e-02 4.46448e-14 1.21726e-12 ----------------------------------------------------------------------------------------------------- 19 Na 1 -1.373758937539036e-01 -1.373758937537971e-01 1.06554e-13 1.62606e-12 2 -3.594650990425963e-01 -3.594650990427732e-01 1.76970e-13 8.92064e-13 3 2.404493629197964e-01 2.404493629194789e-01 3.17496e-13 1.25641e-12 ----------------------------------------------------------------------------------------------------- 20 Na 1 -2.293445790662120e-01 -2.293445790662277e-01 1.56541e-14 1.53255e-12 2 -9.969355489657905e-02 -9.969355489649760e-02 8.14487e-14 1.98480e-12 3 3.206450218272432e-01 3.206450218273061e-01 6.28941e-14 1.15519e-13 ----------------------------------------------------------------------------------------------------- 21 Na 1 -1.861873481125815e-01 -1.861873481126548e-01 7.33025e-14 1.59700e-12 2 -5.764573599251942e-01 -5.764573599241635e-01 1.03073e-12 5.27689e-12 * 3 -1.766210831999072e-01 -1.766210831998327e-01 7.44682e-14 1.71804e-12 ----------------------------------------------------------------------------------------------------- 22 Na 1 4.856373046503747e-01 4.856373046503325e-01 4.22440e-14 1.83098e-12 2 2.535531592460061e-01 2.535531592456598e-01 3.46334e-13 1.68671e-12 3 -1.591015524495813e-01 -1.591015524502339e-01 6.52589e-13 1.16301e-12 ----------------------------------------------------------------------------------------------------- 23 Na 1 3.530825313214508e-01 3.530825313220923e-01 6.41542e-13 4.28457e-12 2 -2.906934014287305e-01 -2.906934014288002e-01 6.97220e-14 5.84088e-13 3 4.287988972273333e-01 4.287988972273851e-01 5.18474e-14 1.28353e-12 ----------------------------------------------------------------------------------------------------- 24 Na 1 9.721267135813776e-02 9.721267135873882e-02 6.01061e-13 2.39914e-12 2 1.844808984952281e-01 1.844808984952290e-01 9.71445e-16 1.58892e-12 3 5.308692941375883e-01 5.308692941374570e-01 1.31339e-13 1.62226e-12 ----------------------------------------------------------------------------------------------------- 25 Na 1 -4.208431333096237e-01 -4.208431333096463e-01 2.26485e-14 5.30243e-13 2 4.500548516117225e-02 4.500548516103321e-02 1.39035e-13 1.22410e-12 3 -1.477249319675562e-01 -1.477249319674624e-01 9.37861e-14 9.11021e-13 ----------------------------------------------------------------------------------------------------- 26 Na 1 1.952658226083364e-01 1.952658226084123e-01 7.59393e-14 2.79610e-13 2 3.630844914392583e-01 3.630844914394798e-01 2.21489e-13 7.97529e-13 3 1.000930484457901e-01 1.000930484458196e-01 2.94903e-14 1.82730e-12 ----------------------------------------------------------------------------------------------------- 27 Na 1 1.779126091022089e-01 1.779126091021377e-01 7.11375e-14 1.62889e-12 2 -1.129446768206045e-01 -1.129446768203185e-01 2.85966e-13 3.70759e-13 3 3.887182044849061e-01 3.887182044828396e-01 2.06651e-12 9.72117e-12 * ----------------------------------------------------------------------------------------------------- 28 Na 1 -3.274853667082267e-01 -3.274853667082168e-01 9.93650e-15 1.55548e-12 2 3.224350441360708e-01 3.224350441358668e-01 2.03948e-13 1.71368e-12 3 2.028235034656027e-01 2.028235034656386e-01 3.58324e-14 1.67752e-12 ----------------------------------------------------------------------------------------------------- 29 Na 1 -1.250970780791320e-01 -1.250970780791079e-01 2.41196e-14 1.50657e-12 2 1.486181651774608e-02 1.486181651781787e-02 7.17863e-14 2.40932e-12 3 -1.784699714479884e-01 -1.784699714479950e-01 6.60583e-15 1.76104e-12 ----------------------------------------------------------------------------------------------------- 30 Na 1 3.934802777983984e-01 3.934802777983720e-01 2.64788e-14 4.90386e-13 2 4.220026383828988e-01 4.220026383830360e-01 1.37224e-13 1.36652e-12 3 -3.166693913017207e-01 -3.166693913015795e-01 1.41220e-13 5.60385e-13 ----------------------------------------------------------------------------------------------------- 31 Na 1 5.009074106244736e-01 5.009074106246089e-01 1.35225e-13 1.66067e-12 2 -3.797682863594917e-01 -3.797682863593183e-01 1.73417e-13 3.98842e-12 3 5.421027795211824e-01 5.421027795213754e-01 1.93068e-13 1.75859e-12 ----------------------------------------------------------------------------------------------------- 32 Na 1 -2.627266280085587e-01 -2.627266280090128e-01 4.54026e-13 1.30246e-12 2 4.641766167399328e-01 4.641766167398048e-01 1.27953e-13 1.52528e-12 3 3.419821403781212e-01 3.419821403777213e-01 3.99958e-13 1.85607e-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 discontinuities. Maximum error obtained for particle = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 1.13530e-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. MONOATOMIC STRUCTURE -- Species = O | a0 = 6.462172508239746 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -1.398482555959164e-01 -1.398482555958375e-01 7.89646e-14 6.80547e-12 2 -1.347396828514534e-01 -1.347396828501060e-01 1.34739e-12 3.04615e-12 3 -1.224506523245668e-01 -1.224506523227320e-01 1.83473e-12 9.95728e-12 ----------------------------------------------------------------------------------------------------- 2 O 1 -1.212959460291745e-01 -1.212959460305223e-01 1.34780e-12 1.21646e-12 2 1.335448392914259e-01 1.335448392915404e-01 1.14575e-13 3.75580e-12 3 -5.110361341197754e-01 -5.110361341197458e-01 2.96430e-14 1.16640e-12 ----------------------------------------------------------------------------------------------------- 3 O 1 -5.213645219785201e-02 -5.213645219677294e-02 1.07907e-12 4.24669e-12 2 -4.202183781915555e-01 -4.202183781916953e-01 1.39833e-13 1.93967e-12 3 1.948221091762049e-01 1.948221091747883e-01 1.41656e-12 1.20998e-11 ----------------------------------------------------------------------------------------------------- 4 O 1 -3.146445268906027e-01 -3.146445268907984e-01 1.95677e-13 6.24589e-12 2 -1.032170616996676e-01 -1.032170617004341e-01 7.66456e-13 1.98826e-12 3 7.640449504116897e-02 7.640449504006665e-02 1.10233e-12 4.84826e-12 ----------------------------------------------------------------------------------------------------- 5 O 1 1.275925401397670e-01 1.275925401392465e-01 5.20500e-13 1.84597e-11 2 -1.890647824464170e-01 -1.890647824439210e-01 2.49603e-12 6.58310e-12 3 -2.073600462842269e-01 -2.073600462824618e-01 1.76514e-12 6.45115e-12 ----------------------------------------------------------------------------------------------------- 6 O 1 1.330546150845148e-01 1.330546150831235e-01 1.39130e-12 9.03294e-12 2 -8.215428174716542e-02 -8.215428174648293e-02 6.82496e-13 2.18164e-12 3 -1.480177184254732e-01 -1.480177184242391e-01 1.23415e-12 9.61753e-12 ----------------------------------------------------------------------------------------------------- 7 O 1 2.010877687336750e-01 2.010877687329899e-01 6.85008e-13 2.68877e-12 2 -1.067118839309897e-01 -1.067118839316225e-01 6.32758e-13 1.25045e-11 3 -9.234574971741583e-02 -9.234574971752671e-02 1.10884e-13 1.20979e-11 ----------------------------------------------------------------------------------------------------- 8 O 1 3.302414083523916e-01 3.302414083532430e-01 8.51375e-13 5.74762e-12 2 -1.017123232629203e-01 -1.017123232624789e-01 4.41494e-13 1.81119e-11 3 2.076140379797108e-01 2.076140379798702e-01 1.59456e-13 2.87931e-12 ----------------------------------------------------------------------------------------------------- 9 O 1 -2.201320656962415e-01 -2.201320656957784e-01 4.63102e-13 1.07249e-11 2 2.571738751761321e-02 2.571738751677996e-02 8.33254e-13 9.82802e-12 3 -2.426102991061016e-01 -2.426102991079202e-01 1.81857e-12 6.99973e-12 ----------------------------------------------------------------------------------------------------- 10 O 1 6.647213522719382e-02 6.647213522694902e-02 2.44804e-13 2.34816e-12 2 2.758130832795735e-01 2.758130832785608e-01 1.01275e-12 4.45893e-12 3 -2.680229836269792e-01 -2.680229836290143e-01 2.03509e-12 1.32807e-11 ----------------------------------------------------------------------------------------------------- 11 O 1 6.990114411183763e-02 6.990114411173186e-02 1.05776e-13 1.10329e-11 2 -1.396916513459295e-01 -1.396916513482637e-01 2.33424e-12 1.95646e-12 3 -1.268675578852833e-01 -1.268675578854556e-01 1.72307e-13 1.24588e-11 ----------------------------------------------------------------------------------------------------- 12 O 1 -4.811927033306684e-01 -4.811927033305237e-01 1.44662e-13 1.15163e-10 * 2 3.222257545863338e-01 3.222257545850441e-01 1.28975e-12 2.30654e-12 3 -1.955184347712057e-01 -1.955184347713986e-01 1.92846e-13 1.35324e-10 * ----------------------------------------------------------------------------------------------------- 13 O 1 5.417914562731260e-02 5.417914562778398e-02 4.71373e-13 8.51118e-13 2 1.209902817315707e-01 1.209902817349393e-01 3.36862e-12 6.20796e-12 3 -3.271521792717674e-01 -3.271521792724810e-01 7.13651e-13 9.80677e-12 ----------------------------------------------------------------------------------------------------- 14 O 1 1.987293224138260e-01 1.987293224140940e-01 2.67952e-13 1.08794e-11 2 1.827813894067143e-01 1.827813894056208e-01 1.09351e-12 9.04610e-13 3 -2.785624079512096e-01 -2.785624079496226e-01 1.58695e-12 9.64151e-12 ----------------------------------------------------------------------------------------------------- 15 O 1 2.005730040798791e-01 2.005730040797254e-01 1.53655e-13 3.21246e-12 2 -6.575732256157546e-02 -6.575732256134707e-02 2.28387e-13 1.32186e-12 3 1.656748897797227e-01 1.656748897809995e-01 1.27681e-12 1.19352e-11 ----------------------------------------------------------------------------------------------------- 16 O 1 -9.416665988674527e-02 -9.416665988438974e-02 2.35553e-12 3.95875e-12 2 2.206473730808283e-01 2.206473730817342e-01 9.05942e-13 1.80644e-12 3 1.179096081231536e-01 1.179096081245787e-01 1.42514e-12 6.54742e-12 ----------------------------------------------------------------------------------------------------- 17 O 1 -1.343031224595230e-01 -1.343031224588330e-01 6.90004e-13 7.51976e-12 2 -1.280163036366777e-01 -1.280163036355943e-01 1.08338e-12 1.00696e-11 3 3.609430594875966e-02 3.609430594757060e-02 1.18906e-12 3.37493e-12 ----------------------------------------------------------------------------------------------------- 18 O 1 -4.838032246827139e-02 -4.838032247007697e-02 1.80558e-12 3.44735e-12 2 -2.461660375881432e-01 -2.461660375886250e-01 4.81781e-13 3.29062e-12 3 7.459653404260265e-02 7.459653404354781e-02 9.45161e-13 4.51560e-12 ----------------------------------------------------------------------------------------------------- 19 O 1 -3.032230031052655e-03 -3.032230029529800e-03 1.52285e-12 3.37859e-12 2 -2.067713301660031e-01 -2.067713301660238e-01 2.07334e-14 6.66178e-12 3 8.865253497482274e-02 8.865253497500056e-02 1.77816e-13 7.51621e-12 ----------------------------------------------------------------------------------------------------- 20 O 1 -1.814941994986898e-01 -1.814941994993677e-01 6.77902e-13 3.19758e-12 2 2.976325865381703e-02 2.976325865527519e-02 1.45816e-12 3.35841e-12 3 1.173153395075488e-01 1.173153395070133e-01 5.35447e-13 9.90943e-13 ----------------------------------------------------------------------------------------------------- 21 O 1 -1.400919872809389e-01 -1.400919872798740e-01 1.06490e-12 4.87188e-12 2 -1.751482630027343e-01 -1.751482630030788e-01 3.44558e-13 9.36576e-12 3 2.190315316443826e-02 2.190315316485214e-02 4.13884e-13 1.54158e-12 ----------------------------------------------------------------------------------------------------- 22 O 1 1.981409167378633e-01 1.981409167380054e-01 1.42081e-13 5.82312e-13 2 6.407215732187986e-02 6.407215732379430e-02 1.91444e-12 3.29171e-12 3 -6.282396133628862e-02 -6.282396133648981e-02 2.01186e-13 1.00143e-11 ----------------------------------------------------------------------------------------------------- 23 O 1 1.725655390110106e-01 1.725655390108353e-01 1.75249e-13 2.46160e-11 2 -1.684691780666550e-01 -1.684691780666308e-01 2.41196e-14 7.28159e-12 3 1.767496008350020e-01 1.767496008357590e-01 7.57006e-13 1.84006e-12 ----------------------------------------------------------------------------------------------------- 24 O 1 9.855114185955417e-02 9.855114186010670e-02 5.52530e-13 3.87901e-12 2 -5.339796854615606e-02 -5.339796854783381e-02 1.67775e-12 9.52657e-12 3 2.591788417559652e-01 2.591788417559082e-01 5.70100e-14 2.44488e-12 ----------------------------------------------------------------------------------------------------- 25 O 1 -3.415080021226607e-01 -3.415080021221700e-01 4.90774e-13 5.39979e-12 2 -2.334207729650727e-02 -2.334207730062086e-02 4.11359e-12 6.60348e-12 3 2.170225468942881e-01 2.170225468950957e-01 8.07548e-13 4.46829e-12 ----------------------------------------------------------------------------------------------------- 26 O 1 2.270910585743335e-01 2.270910585742293e-01 1.04194e-13 8.75347e-12 2 3.341502257157913e-01 3.341502257156195e-01 1.71807e-13 6.07742e-12 3 3.146946944834684e-01 3.146946944838159e-01 3.47555e-13 5.76472e-12 ----------------------------------------------------------------------------------------------------- 27 O 1 -2.271618695461537e-01 -2.271618695477448e-01 1.59112e-12 7.58382e-12 2 1.470751775416252e-01 1.470751775447174e-01 3.09225e-12 6.51910e-11 * 3 3.420569287575693e-01 3.420569287575729e-01 3.55271e-15 2.36930e-11 ----------------------------------------------------------------------------------------------------- 28 O 1 -8.313874252062699e-02 -8.313874252000544e-02 6.21544e-13 1.42095e-12 2 6.578956380462324e-02 6.578956380437552e-02 2.47719e-13 2.65325e-12 3 8.212087439571725e-02 8.212087439599908e-02 2.81830e-13 9.38444e-13 ----------------------------------------------------------------------------------------------------- 29 O 1 2.754596276721898e-01 2.754596276720502e-01 1.39666e-13 2.74575e-12 2 1.723506722499866e-01 1.723506722506626e-01 6.75959e-13 5.47368e-12 3 -1.691550692293272e-01 -1.691550692285496e-01 7.77600e-13 6.93937e-12 ----------------------------------------------------------------------------------------------------- 30 O 1 1.219050987525212e-01 1.219050987520531e-01 4.68167e-13 4.09851e-12 2 1.642938439890460e-01 1.642938439898299e-01 7.83873e-13 5.83208e-12 3 -7.007433507382582e-02 -7.007433507363832e-02 1.87503e-13 4.95932e-12 ----------------------------------------------------------------------------------------------------- 31 O 1 1.995832799364121e-01 1.995832799380673e-01 1.65523e-12 5.20814e-12 2 -1.182041614251922e-01 -1.182041614240786e-01 1.11366e-12 6.07320e-12 3 1.795454252977811e-01 1.795454252967270e-01 1.05416e-12 8.91243e-12 ----------------------------------------------------------------------------------------------------- 32 O 1 -9.260066075916427e-02 -9.260066075858056e-02 5.83714e-13 2.31482e-12 2 2.035676795949135e-01 2.035676795899346e-01 4.97891e-12 7.11320e-13 3 1.496416089655221e-01 1.496416089662553e-01 7.33247e-13 5.26540e-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 discontinuities. Maximum error obtained for particle = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 5.02223e-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 = Si | a0 = 4.077760696411133 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 2.254721449048300e+00 2.254721449054149e+00 5.84821e-12 7.94533e-11 2 1.571741784767389e+00 1.571741784763339e+00 4.04943e-12 1.77369e-12 3 1.957401671322828e+00 1.957401671317225e+00 5.60330e-12 7.07756e-11 ----------------------------------------------------------------------------------------------------- 2 Si 1 -5.869092410393966e-02 -5.869092410159472e-02 2.34494e-12 1.15798e-10 2 -4.450770017360647e-01 -4.450770017104984e-01 2.55664e-11 8.73719e-11 3 1.855417466352359e+00 1.855417466406117e+00 5.37586e-11 3.54151e-10 ----------------------------------------------------------------------------------------------------- 3 Si 1 -8.803865279699946e-02 -8.803865284476023e-02 4.77608e-11 2.39083e-10 2 2.990350953351922e+00 2.990350953432849e+00 8.09277e-11 7.14596e-10 3 4.909745078015851e-01 4.909745078200632e-01 1.84781e-11 4.38725e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -1.581511054540028e+00 -1.581511054503377e+00 3.66513e-11 5.68747e-10 2 -1.169773041028537e+00 -1.169773040966201e+00 6.23352e-11 1.10854e-09 3 -3.120873508709445e+00 -3.120873508685010e+00 2.44351e-11 3.11996e-10 ----------------------------------------------------------------------------------------------------- 5 Si 1 1.500565795660894e+00 1.500565795654692e+00 6.20259e-12 1.69968e-11 2 2.599284954360387e+00 2.599284954387866e+00 2.74794e-11 2.27375e-10 3 2.487943709693710e+00 2.487943709693941e+00 2.30482e-13 4.52096e-11 ----------------------------------------------------------------------------------------------------- 6 Si 1 -3.212235085510884e+00 -3.212235085554857e+00 4.39728e-11 4.34644e-10 2 -2.843930862105228e+00 -2.843930862022158e+00 8.30704e-11 5.63166e-10 3 2.980928438261768e+00 2.980928438239101e+00 2.26663e-11 1.81755e-10 ----------------------------------------------------------------------------------------------------- 7 Si 1 -3.318712250883846e+00 -3.318712250916574e+00 3.27276e-11 1.50703e-10 2 4.094270211086206e+00 4.094270211105660e+00 1.94538e-11 7.25446e-11 3 -5.312153958836960e-01 -5.312153958871432e-01 3.44713e-12 5.62055e-10 ----------------------------------------------------------------------------------------------------- 8 Si 1 3.578076535695616e+00 3.578076535710493e+00 1.48770e-11 7.32662e-10 2 -7.500584952033110e+00 -7.500584951936542e+00 9.65681e-11 2.07272e-10 3 -5.608580126137372e+00 -5.608580126152287e+00 1.49152e-11 1.84826e-10 ----------------------------------------------------------------------------------------------------- 9 Si 1 2.596359518989213e+00 2.596359519021454e+00 3.22418e-11 8.64109e-11 2 9.879365012484289e-01 9.879365012960513e-01 4.76224e-11 1.34814e-11 3 1.908325717381761e+00 1.908325717379374e+00 2.38787e-12 7.44056e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 -7.016024289067583e-01 -7.016024289188474e-01 1.20891e-11 6.91085e-11 2 -2.297850035896177e+00 -2.297850035900765e+00 4.58789e-12 2.52677e-10 3 2.285290364955058e+00 2.285290364995312e+00 4.02540e-11 2.09192e-10 ----------------------------------------------------------------------------------------------------- 11 Si 1 -4.371251547434486e-01 -4.371251547427795e-01 6.69076e-13 2.08489e-09 2 2.346317257091739e+00 2.346317257077604e+00 1.41354e-11 1.16983e-09 3 -4.545798507246639e+00 -4.545798507329159e+00 8.25198e-11 5.73011e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 1.040920822173975e+00 1.040920822176481e+00 2.50666e-12 1.30199e-10 2 -1.022046805362975e+00 -1.022046805355377e+00 7.59814e-12 1.42895e-10 3 -1.429268564593677e+00 -1.429268564592382e+00 1.29519e-12 8.43168e-11 ----------------------------------------------------------------------------------------------------- 13 Si 1 -6.116455321024843e-01 -6.116455320780930e-01 2.43913e-11 1.92031e-10 2 4.946755842408002e-01 4.946755842119099e-01 2.88903e-11 7.65322e-10 3 -8.476233258384156e-01 -8.476233258389795e-01 5.63882e-13 4.16167e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 -1.469198621219271e+00 -1.469198621215113e+00 4.15756e-12 7.75306e-11 2 -1.267158407500136e+00 -1.267158407493917e+00 6.21880e-12 6.95863e-11 3 1.507752395038465e+00 1.507752395023524e+00 1.49409e-11 5.99514e-11 ----------------------------------------------------------------------------------------------------- 15 Si 1 1.580457732881538e+00 1.580457732876508e+00 5.02998e-12 4.26087e-10 2 -2.442881881205516e-01 -2.442881880597283e-01 6.08233e-11 8.59001e-10 3 -9.575641340069019e-01 -9.575641339710490e-01 3.58529e-11 1.28065e-10 ----------------------------------------------------------------------------------------------------- 16 Si 1 4.968944535434689e-01 4.968944535467232e-01 3.25429e-12 1.46557e-09 2 2.944292316017470e+00 2.944292316035141e+00 1.76703e-11 2.53736e-10 3 -3.118831770127657e+00 -3.118831770183502e+00 5.58451e-11 2.38440e-11 ----------------------------------------------------------------------------------------------------- 17 Si 1 4.636446529798133e-01 4.636446529821774e-01 2.36411e-12 4.94001e-10 2 -7.165162821085236e-01 -7.165162820998323e-01 8.69127e-12 2.75036e-10 3 9.316304643892130e-01 9.316304643775213e-01 1.16918e-11 4.06353e-10 ----------------------------------------------------------------------------------------------------- 18 Si 1 -2.041610220585892e+00 -2.041610220618090e+00 3.21982e-11 1.28924e-10 2 -5.752222702098154e+00 -5.752222702098142e+00 1.15463e-14 1.40041e-09 3 3.039978171314394e-01 3.039978171119037e-01 1.95358e-11 6.48293e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 2.025373582901965e-01 2.025373583097467e-01 1.95503e-11 8.46855e-11 2 3.486014603013083e+00 3.486014603040672e+00 2.75890e-11 5.04846e-10 3 -2.876351684136932e+00 -2.876351684202880e+00 6.59481e-11 3.47891e-10 ----------------------------------------------------------------------------------------------------- 20 Si 1 8.571780171842123e-01 8.571780171811645e-01 3.04778e-12 5.02106e-11 2 -8.568976857051281e-01 -8.568976857050087e-01 1.19460e-13 2.16493e-12 3 -5.169953446625015e-01 -5.169953447006580e-01 3.81565e-11 6.87821e-10 ----------------------------------------------------------------------------------------------------- 21 Si 1 2.511024879453493e+00 2.511024879513637e+00 6.01448e-11 2.01394e-10 2 1.500181496405157e+00 1.500181496419476e+00 1.43192e-11 5.23394e-09 * 3 5.832449677488080e-01 5.832449676969700e-01 5.18380e-11 2.03027e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 -1.077057084163222e+00 -1.077057084197870e+00 3.46476e-11 6.08116e-10 2 -3.864423353922893e+00 -3.864423353876230e+00 4.66631e-11 7.60371e-10 3 1.065974320039303e+00 1.065974319994415e+00 4.48879e-11 1.97584e-10 ----------------------------------------------------------------------------------------------------- 23 Si 1 -2.643917090107221e+00 -2.643917090102849e+00 4.37206e-12 4.46949e-11 2 2.784091172906894e+00 2.784091172865097e+00 4.17972e-11 4.71863e-11 3 -2.584141605780283e+00 -2.584141605769488e+00 1.07954e-11 1.16467e-11 ----------------------------------------------------------------------------------------------------- 24 Si 1 1.967572300474738e+00 1.967572300518332e+00 4.35936e-11 8.89373e-10 2 -2.729848596851613e+00 -2.729848596886566e+00 3.49534e-11 1.93195e-10 3 -5.511645906735204e-02 -5.511645915126499e-02 8.39129e-11 1.25651e-10 ----------------------------------------------------------------------------------------------------- 25 Si 1 -1.934658229250731e+00 -1.934658229296365e+00 4.56331e-11 4.93111e-10 2 2.042120813921102e+00 2.042120813926980e+00 5.87752e-12 1.35505e-10 3 3.231707060972347e+00 3.231707061075219e+00 1.02871e-10 5.28443e-10 ----------------------------------------------------------------------------------------------------- 26 Si 1 -4.011520395895276e+00 -4.011520395730849e+00 1.64427e-10 1.14250e-09 2 1.164876512092521e+00 1.164876512140496e+00 4.79747e-11 1.39055e-09 3 2.838691252565089e+00 2.838691252559101e+00 5.98810e-12 7.21250e-10 ----------------------------------------------------------------------------------------------------- 27 Si 1 3.240618082944250e+00 3.240618083048839e+00 1.04589e-10 4.58962e-08 * 2 2.872935826547449e+00 2.872935826538919e+00 8.53007e-12 3.10894e-10 3 -6.255050873491143e+00 -6.255050873680551e+00 1.89408e-10 2.33282e-07 * ----------------------------------------------------------------------------------------------------- 28 Si 1 3.247065194537259e+00 3.247065194520415e+00 1.68439e-11 6.76006e-11 2 -2.332513322921905e+00 -2.332513322900175e+00 2.17302e-11 1.19383e-10 3 -2.689418906359525e+00 -2.689418906361806e+00 2.28173e-12 1.78773e-10 ----------------------------------------------------------------------------------------------------- 29 Si 1 -3.994173586365531e-01 -3.994173586882526e-01 5.16994e-11 6.78570e-10 2 3.298114823259646e-01 3.298114823721310e-01 4.61664e-11 7.73855e-10 3 1.157116221825198e+01 1.157116221799521e+01 2.56772e-10 1.77601e-05 * ----------------------------------------------------------------------------------------------------- 30 Si 1 1.567516115046157e+00 1.567516114943292e+00 1.02865e-10 3.23277e-10 2 9.495811618395282e-01 9.495811618281975e-01 1.13307e-11 3.99199e-10 3 -4.805154408214614e-01 -4.805154408108113e-01 1.06501e-11 8.33471e-11 ----------------------------------------------------------------------------------------------------- 31 Si 1 -2.481235787022619e+00 -2.481235786865909e+00 1.56711e-10 1.61372e-07 * 2 -6.267459609174152e-01 -6.267459609143017e-01 3.11351e-12 4.45408e-10 3 -3.145033194378624e+00 -3.145033194337433e+00 4.11911e-11 9.79371e-08 * ----------------------------------------------------------------------------------------------------- 32 Si 1 -1.036977038433949e+00 -1.036977038453334e+00 1.93847e-11 3.59110e-10 2 5.113945670923621e-01 5.113945671652875e-01 7.29254e-11 1.29372e-10 3 2.761936469335912e+00 2.761936469433354e+00 9.74425e-11 6.45243e-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 = 24, direction = 3: |F_model - F_numer| error = ----------------------- = 1.52247e-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 = Ce Cl H Na O Si | a0 = 5.111113062959096 | (Configuration in file "config-CeClHNaOSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 1.055738472978491e-01 1.056375862388267e-01 6.37389e-05 5.12881e-10 2 -3.022008770509665e-02 -3.016098609910842e-02 5.91016e-05 4.56241e-12 3 -4.057479848815980e-02 -4.057046520531645e-02 4.33328e-06 2.32828e-12 ----------------------------------------------------------------------------------------------------- 2 H 1 1.438172100233631e-02 1.437180102586673e-02 9.91998e-06 8.73251e-10 2 -9.906057353864899e-03 -9.919980714105849e-03 1.39234e-05 7.28648e-11 3 7.466714954825629e-02 7.482383533842187e-02 1.56686e-04 1.07703e-09 ----------------------------------------------------------------------------------------------------- 3 H 1 5.168408385835020e-02 5.189054461997487e-02 2.06461e-04 7.46486e-10 2 -5.291108518447517e-02 -5.310783436373703e-02 1.96749e-04 1.26149e-11 3 -1.236309018647892e-04 -1.086454726676103e-04 1.49854e-05 7.19081e-10 ----------------------------------------------------------------------------------------------------- 4 O 1 -3.727645313876992e-01 -3.732104658012039e-01 4.45934e-04 1.62891e-09 2 4.160993418580347e-01 4.162230399346091e-01 1.23698e-04 8.20211e-12 3 -3.898505990965159e-01 -3.899274002719069e-01 7.68012e-05 7.89836e-10 ----------------------------------------------------------------------------------------------------- 5 Ce 1 -9.774731276119477e-01 -9.773722915721559e-01 1.00836e-04 1.32310e-09 2 1.565393176260373e-01 1.567025559553505e-01 1.63238e-04 3.45260e-12 3 -5.562967102276299e-01 -5.565261226024151e-01 2.29412e-04 6.50805e-11 ----------------------------------------------------------------------------------------------------- 6 Cl 1 -1.629816529442882e-01 -1.644214379271958e-01 1.43978e-03 3.68651e-11 2 -1.657116077133354e-01 -1.659575572387369e-01 2.45950e-04 1.35815e-09 3 -6.265532170747784e-02 -6.144194090630675e-02 1.21338e-03 7.76817e-12 ----------------------------------------------------------------------------------------------------- 7 Na 1 1.224841944901704e+00 1.225587785501485e+00 7.45841e-04 2.71472e-12 2 5.714154745904276e-02 5.785447281427032e-02 7.12925e-04 1.00798e-09 3 4.747545349407827e-01 4.745619495996093e-01 1.92585e-04 1.11509e-10 ----------------------------------------------------------------------------------------------------- 8 Si 1 1.217885401580752e-01 1.211029508651395e-01 6.85589e-04 5.79427e-10 2 3.726496400569271e-01 3.736060888342464e-01 9.56449e-04 9.46584e-10 3 -4.501679862168974e-01 -4.497730646067731e-01 3.94922e-04 3.59363e-12 ----------------------------------------------------------------------------------------------------- 9 Ce 1 1.605639523796541e-01 1.609862277249368e-01 4.22275e-04 5.51383e-10 2 -5.492144254543048e-01 -5.493504238209443e-01 1.35998e-04 4.92333e-10 3 9.156194169204602e-01 9.164747626328767e-01 8.55346e-04 6.23313e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 3.384633117427390e-03 3.382365577473003e-03 2.26754e-06 3.74036e-12 2 -1.106235979174189e-02 -1.105939321732899e-02 2.96657e-06 9.16698e-11 3 3.903989644458958e-03 3.888904965444423e-03 1.50847e-05 1.06639e-11 ----------------------------------------------------------------------------------------------------- 11 Cl 1 1.885730787216952e-01 1.891927826424581e-01 6.19704e-04 7.40436e-10 2 5.915454813831160e-01 5.921710031297336e-01 6.25522e-04 7.35889e-10 3 -4.189534780113693e-01 -4.194138324375942e-01 4.60354e-04 1.38358e-11 ----------------------------------------------------------------------------------------------------- 12 O 1 -8.356616437507196e-02 -8.362333714589136e-02 5.71728e-05 5.41243e-11 2 -1.233566089995590e-01 -1.236116545398503e-01 2.55046e-04 5.02497e-10 3 -4.890126754435865e-02 -4.885700837217268e-02 4.42592e-05 1.37862e-09 ----------------------------------------------------------------------------------------------------- 13 Si 1 -1.623839242859629e-01 -1.620806126194824e-01 3.03312e-04 3.53363e-10 2 -1.575448669313398e-01 -1.576227911170434e-01 7.79242e-05 8.86170e-10 3 -1.751148969236387e-01 -1.754647985682587e-01 3.49902e-04 1.46660e-12 ----------------------------------------------------------------------------------------------------- 14 Cl 1 -5.983145273180898e-02 -6.083491762540149e-02 1.00346e-03 1.71699e-11 2 5.180389820859803e-01 5.172774030762973e-01 7.61579e-04 1.64435e-12 3 2.255686553863914e-01 2.276704576155529e-01 2.10180e-03 1.58838e-11 ----------------------------------------------------------------------------------------------------- 15 Ce 1 4.802557880202789e-01 4.811282744656377e-01 8.72486e-04 1.09026e-10 2 -8.744244398137913e-01 -8.758409781418079e-01 1.41654e-03 1.45475e-09 3 2.596516856017100e-01 2.590104823291426e-01 6.41203e-04 4.16229e-10 ----------------------------------------------------------------------------------------------------- 16 Na 1 -5.231442766305319e-01 -5.234208412299537e-01 2.76565e-04 1.06175e-11 2 2.102605998120830e-01 2.106321393242831e-01 3.71540e-04 1.13756e-12 3 2.084818595648101e-02 2.048365746618477e-02 3.64528e-04 6.57632e-12 ----------------------------------------------------------------------------------------------------- 17 Ce 1 1.496527865788576e-01 1.506673632089952e-01 1.01458e-03 1.16439e-10 2 2.983217375821824e-01 2.991254817871750e-01 8.03744e-04 8.29823e-10 3 -3.083131549561741e-01 -3.083122809250619e-01 8.74031e-07 1.03094e-10 ----------------------------------------------------------------------------------------------------- 18 Cl 1 -6.965400414593838e-01 -6.956946784958947e-01 8.45363e-04 1.86091e-09 2 -4.767474272892742e-02 -4.761238957985046e-02 6.23531e-05 2.64234e-11 3 5.800102079891016e-01 5.810270879362396e-01 1.01688e-03 2.10254e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 -1.324101782068331e-02 -1.266962235207887e-02 5.71395e-04 1.89982e-10 2 -2.462944239701589e-01 -2.462911362524253e-01 3.28772e-06 5.22931e-10 3 1.964301992912683e-01 1.963099248432019e-01 1.20274e-04 5.48825e-12 ----------------------------------------------------------------------------------------------------- 20 H 1 -2.024901912332361e-03 -2.111151524333277e-03 8.62496e-05 5.17075e-11 2 2.016926980163656e-02 2.027003910506205e-02 1.00769e-04 3.33330e-10 3 -3.785862219191345e-03 -3.784703549222997e-03 1.15867e-06 1.21149e-09 ----------------------------------------------------------------------------------------------------- 21 Ce 1 -4.964028783784432e-01 -4.969377103994479e-01 5.34832e-04 2.29994e-11 2 5.165812335143201e-01 5.172535278329663e-01 6.72294e-04 7.40624e-10 3 9.861250932277166e-01 9.864816858400577e-01 3.56593e-04 3.17696e-11 ----------------------------------------------------------------------------------------------------- 22 Cl 1 2.562498205360547e-01 2.547944798707308e-01 1.45534e-03 9.78700e-12 2 -7.398647181412031e-01 -7.404180491688497e-01 5.53331e-04 3.83271e-12 3 -3.670284552860579e-01 -3.672941541513225e-01 2.65699e-04 9.49102e-12 ----------------------------------------------------------------------------------------------------- 23 Na 1 4.071193681750563e-01 4.072786276666104e-01 1.59259e-04 1.60382e-10 2 3.250944604339888e-02 3.266539204848357e-02 1.55946e-04 1.33607e-09 3 1.764702081366433e-01 1.762792518936351e-01 1.90956e-04 2.24709e-10 ----------------------------------------------------------------------------------------------------- 24 Ce 1 7.450764107178049e-01 7.449371423161522e-01 1.39268e-04 1.53530e-09 2 -1.146144262790679e-01 -1.145565328827667e-01 5.78934e-05 1.84572e-11 3 -6.242473318519852e-01 -6.258328196449169e-01 1.58549e-03 3.47089e-11 ----------------------------------------------------------------------------------------------------- 25 Na 1 1.930792893717565e-02 1.996035477083742e-02 6.52426e-04 1.52682e-10 2 5.959630769479523e-02 5.942946274857677e-02 1.66845e-04 4.84036e-10 3 -5.531979698747410e-01 -5.539017102341849e-01 7.03740e-04 5.94251e-10 ----------------------------------------------------------------------------------------------------- 26 Si 1 1.041082421794401e-01 1.040712938912616e-01 3.69483e-05 5.11885e-10 2 2.044550814423326e-01 2.046588182578530e-01 2.03737e-04 8.64879e-10 3 -1.310428352857123e-01 -1.310585721503469e-01 1.57369e-05 8.11097e-10 ----------------------------------------------------------------------------------------------------- 27 Na 1 4.811637858749760e-02 4.806200861343762e-02 5.43700e-05 3.19045e-10 2 4.339376158432214e-01 4.341037866858269e-01 1.66171e-04 1.00293e-10 3 4.942689274929271e-02 4.924961906271256e-02 1.77274e-04 1.02667e-09 ----------------------------------------------------------------------------------------------------- 28 O 1 2.276309219553478e-02 2.305086014225396e-02 2.87768e-04 1.48120e-11 2 -4.527818443912116e-01 -4.535670368786133e-01 7.85192e-04 7.18242e-11 3 1.522106024231527e-02 1.495320099957399e-02 2.67859e-04 5.72115e-12 ----------------------------------------------------------------------------------------------------- 29 H 1 -2.795517268738745e-02 -2.807274209238220e-02 1.17569e-04 8.02751e-11 2 -5.628259632437742e-02 -5.649819723058397e-02 2.15601e-04 1.87794e-10 3 1.314592707636050e-02 1.320946111027906e-02 6.35340e-05 7.88840e-10 ----------------------------------------------------------------------------------------------------- 30 Si 1 1.602799064100284e-01 1.602881890093133e-01 8.28260e-06 7.48207e-10 2 4.987249765407555e-02 4.989670312542843e-02 2.42055e-05 4.43586e-11 3 -5.165558102132685e-02 -5.170784028936914e-02 5.22593e-05 3.18182e-10 ----------------------------------------------------------------------------------------------------- 31 O 1 -2.772547284998508e-01 -2.773493917583178e-01 9.46633e-05 8.09015e-10 2 -3.176286144769713e-01 -3.174891397990508e-01 1.39475e-04 3.43031e-12 3 2.462658369167812e-01 2.462839477365803e-01 1.81108e-05 3.25909e-12 ----------------------------------------------------------------------------------------------------- 32 Cl 1 -4.081576530494275e-01 -4.085914365025680e-01 4.33783e-04 1.17877e-09 2 1.177480540224273e-02 1.119416715855144e-02 5.80638e-04 9.69060e-11 3 -5.619916401491863e-02 -5.673286832753744e-02 5.33704e-04 3.06838e-10 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 3, direction = 3: |F_model - F_numer| error = ----------------------- = 1.37930e-01 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.37930e-01 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: D Comment: The letter grade D was assigned because the normalized error in the computation was 1.37930e-01 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.